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

• ChemBase ID: 76981
• Molecular Formular: C12H17N3O
• Molecular Mass: 219.28288
• Monoisotopic Mass: 219.13716218
• SMILES: n1c(n(c2c1cc(cc2)OC)C)CCCN
• Canonical SMILES: NCCCc1nc2c(n1C)ccc(c2)OC
• InChI: InChI=1S/C12H17N3O/c1-15-11-6-5-9(16-2)8-10(11)14-12(15)4-3-7-13/h5-6,8H,3-4,7,13H2,1-2H3
• InChIKey: PXVSHIGUWQPRQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09881833
• PubChem SID: 162041880
• PubChem CID: 24252546

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.8671057
• LogD (pH = 7.4): -1.49347
• Log P: 1.0501176
• Molar Refractivity: 63.5832 cm^3
• Polarizability: 25.911146 Å^3
• Polar Surface Area: 53.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant