[3-(1-methyl-1H-imidazol-2-yl)phenyl]methanamine

• ChemBase ID: 245882
• Molecular Formular: C11H13N3
• Molecular Mass: 187.24102
• Monoisotopic Mass: 187.11094743
• SMILES: c1(n(ccn1)C)c1cc(CN)ccc1
• Canonical SMILES: NCc1cccc(c1)c1nccn1C
• InChI: InChI=1S/C11H13N3/c1-14-6-5-13-11(14)10-4-2-3-9(7-10)8-12/h2-7H,8,12H2,1H3
• InChIKey: ZABFXUZRZNFHFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(1-methyl-1H-imidazol-2-yl)phenyl]methanamine
• IUPAC Traditional name: [3-(1-methylimidazol-2-yl)phenyl]methanamine
• Synonyms: [3-(1-methyl-1H-imidazol-2-yl)phenyl]methanamine

Database IDs

• MDL Number: MFCD19399762
• PubChem SID: 164301792
• PubChem CID: 63977057

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.3024411
• LogD (pH = 7.4): -0.73119605
• Log P: 1.2289906
• Molar Refractivity: 67.4845 cm^3
• Polarizability: 22.570145 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.037

Product Information

• Purity: 95%