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

• ChemBase ID: 76977
• Molecular Formular: C13H19N3O2
• Molecular Mass: 249.30886
• Monoisotopic Mass: 249.14772686
• SMILES: n1c(n(c2c1cc(c(c2)OC)OC)C)CCCN
• Canonical SMILES: NCCCc1nc2c(n1C)cc(c(c2)OC)OC
• InChI: InChI=1S/C13H19N3O2/c1-16-10-8-12(18-3)11(17-2)7-9(10)15-13(16)5-4-6-14/h7-8H,4-6,14H2,1-3H3
• InChIKey: PRVMTFXPPWYISZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09881836
• PubChem SID: 162041876
• PubChem CID: 24252549

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.2241533
• LogD (pH = 7.4): -1.7022219
• Log P: 0.89244634
• Molar Refractivity: 70.0464 cm^3
• Polarizability: 28.410517 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant