{2-[4-(1H-imidazol-1-ylmethyl)phenyl]phenyl}methanamine

• ChemBase ID: 270521
• Molecular Formular: C17H17N3
• Molecular Mass: 263.33698
• Monoisotopic Mass: 263.14224756
• SMILES: n1cn(cc1)Cc1ccc(c2c(CN)cccc2)cc1
• Canonical SMILES: NCc1ccccc1c1ccc(cc1)Cn1ccnc1
• InChI: InChI=1S/C17H17N3/c18-11-16-3-1-2-4-17(16)15-7-5-14(6-8-15)12-20-10-9-19-13-20/h1-10,13H,11-12,18H2
• InChIKey: XPAVXOWMUTZOFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[4-(1H-imidazol-1-ylmethyl)phenyl]phenyl}methanamine
• IUPAC Traditional name: {2-[4-(imidazol-1-ylmethyl)phenyl]phenyl}methanamine
• Synonyms: {2-[4-(1H-imidazol-1-ylmethyl)phenyl]phenyl}methanamine

Database IDs

• MDL Number: MFCD09040730
• PubChem SID: 164326431
• PubChem CID: 16228777

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.9550629
• LogD (pH = 7.4): 0.3056552
• Log P: 2.5759187
• Molar Refractivity: 82.1317 cm^3
• Polarizability: 32.92801 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.045

Product Information

• Purity: 95%