N-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-N-[(1-methyl-1H-imidazol-2-yl)methyl]cyclopropanamine

• ChemBase ID: 833837
• Molecular Formular: C17H21N3O3
• Molecular Mass: 315.36694
• Monoisotopic Mass: 315.15829155
• SMILES: c1(n(ccn1)C)CN(C1CC1)Cc1c(cc2c(c1)OCO2)OC
• Canonical SMILES: COc1cc2OCOc2cc1CN(C1CC1)Cc1nccn1C
• InChI: InChI=1S/C17H21N3O3/c1-19-6-5-18-17(19)10-20(13-3-4-13)9-12-7-15-16(23-11-22-15)8-14(12)21-2/h5-8,13H,3-4,9-11H2,1-2H3
• InChIKey: NFDLRLOXLLOPMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-N-[(1-methyl-1H-imidazol-2-yl)methyl]cyclopropanamine
• IUPAC Traditional name: N-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-N-[(1-methylimidazol-2-yl)methyl]cyclopropanamine
• Synonyms: N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-N-[(1-methyl-1H-imidazol-2-yl)methyl]cyclopropanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.9944078
• LogD (pH = 7.4): 1.7199632
• Log P: 1.7486149
• Molar Refractivity: 85.8331 cm^3
• Polarizability: 33.487595 Å^3
• Polar Surface Area: 48.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.08
• LOG S: -2.27
• Polar Surface Area: 48.75 Å^2
• Rotatable Bonds: 6