[2-(1H-imidazol-1-ylmethyl)phenyl]methanamine

• ChemBase ID: 252305
• Molecular Formular: C11H13N3
• Molecular Mass: 187.24102
• Monoisotopic Mass: 187.11094743
• SMILES: n1(cncc1)Cc1c(CN)cccc1
• Canonical SMILES: NCc1ccccc1Cn1cncc1
• InChI: InChI=1S/C11H13N3/c12-7-10-3-1-2-4-11(10)8-14-6-5-13-9-14/h1-6,9H,7-8,12H2
• InChIKey: KQDQKIUTQYNZIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(1H-imidazol-1-ylmethyl)phenyl]methanamine
• IUPAC Traditional name: [2-(imidazol-1-ylmethyl)phenyl]methanamine
• Synonyms: 1-[2-(1H-imidazol-1-ylmethyl)phenyl]methanamine

Database IDs

• MDL Number: MFCD08444274
• PubChem SID: 164308215
• PubChem CID: 16227159

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.5824888
• LogD (pH = 7.4): -1.1479267
• Log P: 0.9286934
• Molar Refractivity: 56.9955 cm^3
• Polarizability: 21.875807 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.657

Product Information

• Purity: 95%