[4-(1H-imidazol-1-ylmethyl)phenyl]methanamine

• ChemBase ID: 118766
• Molecular Formular: C11H13N3
• Molecular Mass: 187.24102
• Monoisotopic Mass: 187.11094743
• SMILES: n1cn(cc1)Cc1ccc(cc1)CN
• Canonical SMILES: NCc1ccc(cc1)Cn1cncc1
• InChI: InChI=1S/C11H13N3/c12-7-10-1-3-11(4-2-10)8-14-6-5-13-9-14/h1-6,9H,7-8,12H2
• InChIKey: UVIGZMZSEKYQAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(1H-imidazol-1-ylmethyl)phenyl]methanamine
• IUPAC Traditional name: [4-(imidazol-1-ylmethyl)phenyl]methanamine
• Synonyms: [4-(1H-Imidazol-1-ylmethyl)benzyl]amine dihydrochloride; 1-[4-(1H-imidazol-1-ylmethyl)phenyl]methanamine

Database IDs

• MDL Number: MFCD08444250
• PubChem SID: 162107234
• PubChem CID: 9504019

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.5893075
• LogD (pH = 7.4): -1.2076758
• Log P: 0.9286934
• Molar Refractivity: 56.9955 cm^3
• Polarizability: 21.875534 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.264
• Hydrophobicity(logP): 0.707

Product Information

• Purity: 95%; 95+%
• Salt Data: 2 HCl