[(3-chloro-4-methoxyphenyl)methyl](1,4-dioxan-2-ylmethyl)methylamine

• ChemBase ID: 461732
• Molecular Formular: C14H20ClNO3
• Molecular Mass: 285.7665
• Monoisotopic Mass: 285.11317119
• SMILES: c1(c(ccc(c1)CN(CC1OCCOC1)C)OC)Cl
• Canonical SMILES: COc1ccc(cc1Cl)CN(CC1COCCO1)C
• InChI: InChI=1S/C14H20ClNO3/c1-16(9-12-10-18-5-6-19-12)8-11-3-4-14(17-2)13(15)7-11/h3-4,7,12H,5-6,8-10H2,1-2H3
• InChIKey: UGAACPZWMOAZTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3-chloro-4-methoxyphenyl)methyl](1,4-dioxan-2-ylmethyl)methylamine
• IUPAC Traditional name: [(3-chloro-4-methoxyphenyl)methyl](1,4-dioxan-2-ylmethyl)methylamine
• Synonyms: (3-chloro-4-methoxybenzyl)(1,4-dioxan-2-ylmethyl)methylamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.336052
• LogD (pH = 7.4): 1.4306926
• Log P: 2.155307
• Molar Refractivity: 75.6569 cm^3
• Polarizability: 29.817122 Å^3
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.2
• LOG S: -2.15
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 5