N-Allylaniline
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Identification
- Generic Name
- N-Allylaniline
- DrugBank Accession Number
- DB02870
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 133.1903
Monoisotopic: 133.089149357 - Chemical Formula
- C9H11N
- Synonyms
- Not Available
- External IDs
- NSC-1967
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism ULysozyme Not Available Enterobacteria phage T4 - Absorption
Not Available
- Volume of distribution
Not Available
- Protein binding
Not Available
- Metabolism
- Not Available
- Route of elimination
Not Available
- Half-life
Not Available
- Clearance
Not Available
- Adverse Effects
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as phenylalkylamines. These are organic amines where the amine group is secondary and linked on one end to a phenyl group and on the other end, to an alkyl group.
- Kingdom
- Organic compounds
- Super Class
- Organic nitrogen compounds
- Class
- Organonitrogen compounds
- Sub Class
- Amines
- Direct Parent
- Phenylalkylamines
- Alternative Parents
- Aniline and substituted anilines / Secondary alkylarylamines / Organopnictogen compounds / Hydrocarbon derivatives
- Substituents
- Aniline or substituted anilines / Aromatic homomonocyclic compound / Benzenoid / Hydrocarbon derivative / Monocyclic benzene moiety / Organopnictogen compound / Phenylalkylamine / Secondary aliphatic/aromatic amine / Secondary amine
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Q7S639GWXG
- CAS number
- 589-09-3
- InChI Key
- LQFLWKPCQITJIH-UHFFFAOYSA-N
- InChI
- InChI=1S/C9H11N/c1-2-8-10-9-6-4-3-5-7-9/h2-7,10H,1,8H2
- IUPAC Name
- N-(prop-2-en-1-yl)aniline
- SMILES
- C=CCNC1=CC=CC=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 68525
- PubChem Substance
- 46508510
- ChemSpider
- 61800
- ChEMBL
- CHEMBL1234871
- ZINC
- ZINC000012363587
- PDBe Ligand
- NYL
- PDB Entries
- 1ovk
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 7.31 mg/mL ALOGPS logP 2.55 ALOGPS logP 2.18 Chemaxon logS -1.3 ALOGPS pKa (Strongest Basic) 4.54 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 12.03 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 45.41 m3·mol-1 Chemaxon Polarizability 15.66 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.984 Blood Brain Barrier + 0.9746 Caco-2 permeable + 0.826 P-glycoprotein substrate Non-substrate 0.8277 P-glycoprotein inhibitor I Non-inhibitor 0.8862 P-glycoprotein inhibitor II Non-inhibitor 0.7679 Renal organic cation transporter Non-inhibitor 0.7181 CYP450 2C9 substrate Non-substrate 0.8319 CYP450 2D6 substrate Non-substrate 0.7378 CYP450 3A4 substrate Non-substrate 0.7659 CYP450 1A2 substrate Inhibitor 0.9161 CYP450 2C9 inhibitor Non-inhibitor 0.6415 CYP450 2D6 inhibitor Non-inhibitor 0.7332 CYP450 2C19 inhibitor Inhibitor 0.7537 CYP450 3A4 inhibitor Non-inhibitor 0.9107 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.5385 Ames test Non AMES toxic 0.5482 Carcinogenicity Non-carcinogens 0.5074 Biodegradation Not ready biodegradable 0.907 Rat acute toxicity 2.3818 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8309 hERG inhibition (predictor II) Non-inhibitor 0.936
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0536-9700000000-16660d255de39e73f927 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-9000000000-e2b342270d4782ae37b3 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-3900000000-f8d14cbf70daa0ae2718 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9000000000-6020be8063e60ccd83d6 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-9100000000-525e858faa3592c5b0af Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00kf-9000000000-beb9a41fee802cd7105b Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9000000000-466ed40558076cbf7777 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 132.4529945 predictedDarkChem Lite v0.1.0 [M-H]- 125.148865 predictedDeepCCS 1.0 (2019) [M+H]+ 133.2491945 predictedDarkChem Lite v0.1.0 [M+H]+ 128.36589 predictedDeepCCS 1.0 (2019) [M+Na]+ 132.8297945 predictedDarkChem Lite v0.1.0 [M+Na]+ 137.35655 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsLysozyme
- Kind
- Protein
- Organism
- Enterobacteria phage T4
- Pharmacological action
- Unknown
- General Function
- Lysozyme activity
- Specific Function
- Endolysin with lysozyme activity that degrades host peptidoglycans and participates with the holin and spanin proteins in the sequential events which lead to the programmed host cell lysis releasin...
- Gene Name
- E
- Uniprot ID
- P00720
- Uniprot Name
- Endolysin
- Molecular Weight
- 18691.385 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52