[3-(1H-1,3-benzodiazol-1-ylmethyl)phenyl]methanamine dihydrochloride

• ChemBase ID: 262361
• Molecular Formular: C15H17Cl2N3
• Molecular Mass: 310.22158
• Monoisotopic Mass: 309.07995292
• SMILES: n1(cnc2c1cccc2)Cc1cc(CN)ccc1.Cl.Cl
• Canonical SMILES: NCc1cccc(c1)Cn1cnc2c1cccc2.Cl.Cl
• InChI: InChI=1S/C15H15N3.2ClH/c16-9-12-4-3-5-13(8-12)10-18-11-17-14-6-1-2-7-15(14)18;;/h1-8,11H,9-10,16H2;2*1H
• InChIKey: HCUNDNCYCAFSTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(1H-1,3-benzodiazol-1-ylmethyl)phenyl]methanamine dihydrochloride
• IUPAC Traditional name: [3-(1,3-benzodiazol-1-ylmethyl)phenyl]methanamine dihydrochloride
• Synonyms: [3-(1H-1,3-benzodiazol-1-ylmethyl)phenyl]methanamine dihydrochloride

Database IDs

• MDL Number: MFCD12913145
• PubChem SID: 164318271
• PubChem CID: 45792042

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.94330776
• LogD (pH = 7.4): 0.26456946
• Log P: 2.3334217
• Molar Refractivity: 72.9512 cm^3
• Polarizability: 29.464737 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 2.051

Product Information

• Purity: 95%