3-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)propan-1-amine

• ChemBase ID: 25144
• Molecular Formular: C12H17N3
• Molecular Mass: 203.28348
• Monoisotopic Mass: 203.14224756
• SMILES: n1c2c([nH]c1CCCN)ccc(c2C)C
• Canonical SMILES: NCCCc1nc2c([nH]1)ccc(c2C)C
• InChI: InChI=1S/C12H17N3/c1-8-5-6-10-12(9(8)2)15-11(14-10)4-3-7-13/h5-6H,3-4,7,13H2,1-2H3,(H,14,15)
• InChIKey: JAYAETBUIDWSOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)propan-1-amine
• IUPAC Traditional name: 3-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)propan-1-amine
• Synonyms: 3-(4,5-dimethyl-1H-benzimidazol-2-yl)-1-propanamine; 3-(4,5-Dimethyl-1H-benzimidazol-2-yl)-propan-1-amine

Database IDs

• CAS Number: 933719-67-6
• MDL Number: MFCD09971875
• PubChem SID: 160988451
• PubChem CID: 25219531

CALCULATED PROPERTIES

• Acid pKa: 13.291497
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.1323352
• LogD (pH = 7.4): -0.5950612
• Log P: 2.0109556
• Molar Refractivity: 62.3057 cm^3
• Polarizability: 25.201185 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