3-(5-methyl-1H-1,3-benzodiazol-2-yl)propan-1-amine

• ChemBase ID: 811321
• Molecular Formular: C11H15N3
• Molecular Mass: 189.2569
• Monoisotopic Mass: 189.1265975
• SMILES: C(CCc1[nH]c2c(n1)cc(cc2)C)N
• Canonical SMILES: NCCCc1nc2c([nH]1)ccc(c2)C
• InChI: InChI=1S/C11H15N3/c1-8-4-5-9-10(7-8)14-11(13-9)3-2-6-12/h4-5,7H,2-3,6,12H2,1H3,(H,13,14)
• InChIKey: VODKOVJAIAVEJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-methyl-1H-1,3-benzodiazol-2-yl)propan-1-amine
• IUPAC Traditional name: 3-(5-methyl-1H-1,3-benzodiazol-2-yl)propan-1-amine
• Synonyms: 3-(5-METHYL-1H-BENZIMIDAZOL-2-YL)PROPAN-1-AMINE

Database IDs

• CAS Number: 630091-53-1

CALCULATED PROPERTIES

• Acid pKa: 12.811428
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.4819136
• LogD (pH = 7.4): -1.0575668
• Log P: 1.4975343
• Molar Refractivity: 57.2645 cm^3
• Polarizability: 23.436 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%