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

• ChemBase ID: 101429
• Molecular Formular: C11H13N3
• Molecular Mass: 187.24102
• Monoisotopic Mass: 187.11094743
• SMILES: n1(c(ncc1)C)c1cc(CN)ccc1
• Canonical SMILES: NCc1cccc(c1)n1ccnc1C
• InChI: InChI=1S/C11H13N3/c1-9-13-5-6-14(9)11-4-2-3-10(7-11)8-12/h2-7H,8,12H2,1H3
• InChIKey: CECWODAAUDOPCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 912569-62-1
• MDL Number: MFCD09065015
• PubChem SID: 162087098
• PubChem CID: 24229639

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.7747617
• LogD (pH = 7.4): -1.6045227
• Log P: 0.6609
• Molar Refractivity: 66.9205 cm^3
• Polarizability: 22.581327 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%