3-(1-methyl-1H-1,3-benzodiazol-2-yl)propan-1-amine hydrochloride

• ChemBase ID: 34636
• Molecular Formular: C11H16ClN3
• Molecular Mass: 225.71784
• Monoisotopic Mass: 225.10327521
• SMILES: c1ccc2c(c1)nc(n2C)CCCN.Cl
• Canonical SMILES: NCCCc1nc2c(n1C)cccc2.Cl
• InChI: InChI=1S/C11H15N3.ClH/c1-14-10-6-3-2-5-9(10)13-11(14)7-4-8-12;/h2-3,5-6H,4,7-8,12H2,1H3;1H
• InChIKey: SSSSMWSUBBLCMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-methyl-1H-1,3-benzodiazol-2-yl)propan-1-amine hydrochloride
• IUPAC Traditional name: 3-(1-methyl-1,3-benzodiazol-2-yl)propan-1-amine hydrochloride
• Synonyms: 3-(1-Methyl-1H-benzimidazol-2-yl)propan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD12027125
• PubChem SID: 160997943
• PubChem CID: 46736969

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.4033947
• LogD (pH = 7.4): -1.3049723
• Log P: 1.207789
• Molar Refractivity: 57.12 cm^3
• Polarizability: 23.434626 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false