N-[(3,4-dichlorophenyl)methyl]-N-methyloxan-4-amine

• ChemBase ID: 319883
• Molecular Formular: C13H17Cl2NO
• Molecular Mass: 274.18618
• Monoisotopic Mass: 273.06871953
• SMILES: N(Cc1cc(c(cc1)Cl)Cl)(C1CCOCC1)C
• Canonical SMILES: CN(C1CCOCC1)Cc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C13H17Cl2NO/c1-16(11-4-6-17-7-5-11)9-10-2-3-12(14)13(15)8-10/h2-3,8,11H,4-7,9H2,1H3
• InChIKey: IGXBWCZGSXUSCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,4-dichlorophenyl)methyl]-N-methyloxan-4-amine
• IUPAC Traditional name: N-[(3,4-dichlorophenyl)methyl]-N-methyloxan-4-amine
• Synonyms: (3,4-dichlorobenzyl)methyl(tetrahydro-2H-pyran-4-yl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.20051266
• LogD (pH = 7.4): 1.2956976
• Log P: 3.083918
• Molar Refractivity: 72.6858 cm^3
• Polarizability: 28.474476 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.21
• LOG S: -2.93
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 3