{1-[4-(1H-1,3-benzodiazol-1-yl)phenyl]ethyl}(methyl)amine

• ChemBase ID: 253069
• Molecular Formular: C16H17N3
• Molecular Mass: 251.32628
• Monoisotopic Mass: 251.14224756
• SMILES: n1(cnc2c1cccc2)c1ccc(cc1)C(NC)C
• Canonical SMILES: CNC(c1ccc(cc1)n1cnc2c1cccc2)C
• InChI: InChI=1S/C16H17N3/c1-12(17-2)13-7-9-14(10-8-13)19-11-18-15-5-3-4-6-16(15)19/h3-12,17H,1-2H3
• InChIKey: ULWIJXBTSGBXFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[4-(1H-1,3-benzodiazol-1-yl)phenyl]ethyl}(methyl)amine
• IUPAC Traditional name: {1-[4-(1,3-benzodiazol-1-yl)phenyl]ethyl}(methyl)amine
• Synonyms: N-{1-[4-(1H-benzimidazol-1-yl)phenyl]ethyl}-N-methylamine

Database IDs

• MDL Number: MFCD08691334
• PubChem SID: 164308979
• PubChem CID: 16227600

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0140209
• LogD (pH = 7.4): 0.2965391
• Log P: 2.6932
• Molar Refractivity: 87.6289 cm^3
• Polarizability: 32.122734 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62 - 64°C
• Hydrophobicity(logP): 3.151

Product Information

• Purity: 95%