3-(5,6-dimethoxy-1H-1,3-benzodiazol-2-yl)propan-1-amine

• ChemBase ID: 76979
• Molecular Formular: C12H17N3O2
• Molecular Mass: 235.28228
• Monoisotopic Mass: 235.1320768
• SMILES: n1c([nH]c2c1cc(c(c2)OC)OC)CCCN
• Canonical SMILES: NCCCc1nc2c([nH]1)cc(c(c2)OC)OC
• InChI: InChI=1S/C12H17N3O2/c1-16-10-6-8-9(7-11(10)17-2)15-12(14-8)4-3-5-13/h6-7H,3-5,13H2,1-2H3,(H,14,15)
• InChIKey: DGFVAONTSHLTCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5,6-dimethoxy-1H-1,3-benzodiazol-2-yl)propan-1-amine
• IUPAC Traditional name: 3-(5,6-dimethoxy-1H-1,3-benzodiazol-2-yl)propan-1-amine
• Synonyms: 3-(5,6-Dimethoxy-1H-benzimidazol-2-yl)propylamine; 2-(3-Aminopropyl)-5,6-dimethoxy-1H-benzimidazole

Database IDs

• MDL Number: MFCD09881839
• PubChem SID: 162041878
• PubChem CID: 24252553

CALCULATED PROPERTIES

• Acid pKa: 12.85888
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.5117211
• LogD (pH = 7.4): -1.9562271
• Log P: 0.6687703
• Molar Refractivity: 65.1497 cm^3
• Polarizability: 26.648445 Å^3
• Polar Surface Area: 73.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant