[(3-chloro-4-methoxyphenyl)methyl](methyl)[3-(oxolan-2-yl)propyl]amine

• ChemBase ID: 348112
• Molecular Formular: C16H24ClNO2
• Molecular Mass: 297.82026
• Monoisotopic Mass: 297.14955669
• SMILES: c1(c(ccc(c1)CN(CCCC1OCCC1)C)OC)Cl
• Canonical SMILES: COc1ccc(cc1Cl)CN(CCCC1CCCO1)C
• InChI: InChI=1S/C16H24ClNO2/c1-18(9-3-5-14-6-4-10-20-14)12-13-7-8-16(19-2)15(17)11-13/h7-8,11,14H,3-6,9-10,12H2,1-2H3
• InChIKey: VEORVMSFDAIBIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3-chloro-4-methoxyphenyl)methyl](methyl)[3-(oxolan-2-yl)propyl]amine
• IUPAC Traditional name: [(3-chloro-4-methoxyphenyl)methyl](methyl)[3-(oxolan-2-yl)propyl]amine
• Synonyms: (3-chloro-4-methoxybenzyl)methyl[3-(tetrahydrofuran-2-yl)propyl]amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.10066174
• LogD (pH = 7.4): 1.6346676
• Log P: 3.3569274
• Molar Refractivity: 83.6334 cm^3
• Polarizability: 32.787827 Å^3
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.2
• LOG S: -3.1
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 7