[3-(1H-1,3-benzodiazol-2-yl)propyl](methyl)amine hydrochloride

• ChemBase ID: 262873
• Molecular Formular: C11H16ClN3
• Molecular Mass: 225.71784
• Monoisotopic Mass: 225.10327521
• SMILES: n1c([nH]c2c1cccc2)CCCNC.Cl
• Canonical SMILES: CNCCCc1nc2c([nH]1)cccc2.Cl
• InChI: InChI=1S/C11H15N3.ClH/c1-12-8-4-7-11-13-9-5-2-3-6-10(9)14-11;/h2-3,5-6,12H,4,7-8H2,1H3,(H,13,14);1H
• InChIKey: MCTDECPVBXACTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(1H-1,3-benzodiazol-2-yl)propyl](methyl)amine hydrochloride
• IUPAC Traditional name: [3-(1H-1,3-benzodiazol-2-yl)propyl](methyl)amine hydrochloride
• Synonyms: [3-(1H-1,3-benzodiazol-2-yl)propyl](methyl)amine hydrochloride

Database IDs

• MDL Number: MFCD13195902
• PubChem SID: 164318783
• PubChem CID: 45792180

CALCULATED PROPERTIES

• Acid pKa: 12.54523
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.3328552
• LogD (pH = 7.4): -1.2967521
• Log P: 1.4166932
• Molar Refractivity: 56.9979 cm^3
• Polarizability: 23.519745 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.151

Product Information

• Purity: 95%