3-(4-methyl-1H-1,3-benzodiazol-2-yl)propan-1-amine

• ChemBase ID: 24718
• Molecular Formular: C11H15N3
• Molecular Mass: 189.2569
• Monoisotopic Mass: 189.1265975
• SMILES: n1c2c([nH]c1CCCN)cccc2C
• Canonical SMILES: NCCCc1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C11H15N3/c1-8-4-2-5-9-11(8)14-10(13-9)6-3-7-12/h2,4-5H,3,6-7,12H2,1H3,(H,13,14)
• InChIKey: PIKFDVSAENEGKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methyl-1H-1,3-benzodiazol-2-yl)propan-1-amine
• IUPAC Traditional name: 3-(4-methyl-1H-1,3-benzodiazol-2-yl)propan-1-amine
• Synonyms: 3-(4-Methyl-1H-benzimidazol-2-yl)propan-1-amine

Database IDs

• CAS Number: 933736-02-8
• MDL Number: MFCD06410912
• PubChem SID: 160988025
• PubChem CID: 28307270

CALCULATED PROPERTIES

• Acid pKa: 13.0278635
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.403553
• LogD (pH = 7.4): -1.043499
• Log P: 1.4975343
• Molar Refractivity: 57.2645 cm^3
• Polarizability: 23.437763 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false