[(3-ethoxyphenyl)methyl](methyl)[2-(oxan-2-yl)ethyl]amine

• ChemBase ID: 727641
• Molecular Formular: C17H27NO2
• Molecular Mass: 277.40178
• Monoisotopic Mass: 277.20417911
• SMILES: O1C(CCN(Cc2cc(OCC)ccc2)C)CCCC1
• Canonical SMILES: CCOc1cccc(c1)CN(CCC1CCCCO1)C
• InChI: InChI=1S/C17H27NO2/c1-3-19-17-9-6-7-15(13-17)14-18(2)11-10-16-8-4-5-12-20-16/h6-7,9,13,16H,3-5,8,10-12,14H2,1-2H3
• InChIKey: WSZMIXQAOXDFKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3-ethoxyphenyl)methyl](methyl)[2-(oxan-2-yl)ethyl]amine
• IUPAC Traditional name: [(3-ethoxyphenyl)methyl](methyl)[2-(oxan-2-yl)ethyl]amine
• Synonyms: (3-ethoxybenzyl)methyl[2-(tetrahydro-2H-pyran-2-yl)ethyl]amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.17528896
• LogD (pH = 7.4): 1.4073545
• Log P: 3.0368967
• Molar Refractivity: 83.5336 cm^3
• Polarizability: 32.759987 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: 3.35
• LOG S: -3.08
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 7