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

• ChemBase ID: 583154
• Molecular Formular: C18H27NO3
• Molecular Mass: 305.41188
• Monoisotopic Mass: 305.19909373
• SMILES: c1(CN(C2CCCC2)C(CC)C)c(cc2c(c1)OCO2)OC
• Canonical SMILES: CCC(N(C1CCCC1)Cc1cc2OCOc2cc1OC)C
• InChI: InChI=1S/C18H27NO3/c1-4-13(2)19(15-7-5-6-8-15)11-14-9-17-18(22-12-21-17)10-16(14)20-3/h9-10,13,15H,4-8,11-12H2,1-3H3
• InChIKey: KTKIVLVXXPRZJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(butan-2-yl)-N-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]cyclopentanamine
• IUPAC Traditional name: N-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-N-(sec-butyl)cyclopentanamine
• Synonyms: N-(sec-butyl)-N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]cyclopentanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6377958
• LogD (pH = 7.4): 1.8978558
• Log P: 4.0308123
• Molar Refractivity: 86.9354 cm^3
• Polarizability: 34.516685 Å^3
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.37
• LOG S: -4.15
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 6