{2-[(4R)-2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]ethyl}[(4-methoxyphenyl)methyl]amine

• ChemBase ID: 187099
• Molecular Formular: C25H35NO2
• Molecular Mass: 381.5509
• Monoisotopic Mass: 381.26677937
• SMILES: [C@@]1(c2ccc(cc2)C)(CC(OCC1)(CC)C)CCNCc1ccc(cc1)OC
• Canonical SMILES: CCC1(C)OCC[C@@](C1)(CCNCc1ccc(cc1)OC)c1ccc(cc1)C
• InChI: InChI=1S/C25H35NO2/c1-5-24(3)19-25(15-17-28-24,22-10-6-20(2)7-11-22)14-16-26-18-21-8-12-23(27-4)13-9-21/h6-13,26H,5,14-19H2,1-4H3/t24?,25-/m1/s1
• InChIKey: SJVLUKPXGVQVFR-WUBHUQEYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[(4R)-2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]ethyl}[(4-methoxyphenyl)methyl]amine
• IUPAC Traditional name: {2-[(4R)-2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]ethyl}[(4-methoxyphenyl)methyl]amine

Database IDs

• PubChem SID: 164243009
• PubChem CID: 16396734

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1153398
• LogD (pH = 7.4): 2.8860042
• Log P: 5.329272
• Molar Refractivity: 116.933 cm^3
• Polarizability: 45.916645 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: 2 Stereoisomers
• Classification: Derivatives & analogs of Natural Compounds