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

• ChemBase ID: 194784
• Molecular Formular: C25H35NO2
• Molecular Mass: 381.5509
• Monoisotopic Mass: 381.26677937
• SMILES: C1(CC(OCC1)C(C)C)(c1ccc(cc1)C)CCNCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNCCC1(CCOC(C1)C(C)C)c1ccc(cc1)C
• InChI: InChI=1S/C25H35NO2/c1-19(2)24-17-25(14-16-28-24,22-9-5-20(3)6-10-22)13-15-26-18-21-7-11-23(27-4)12-8-21/h5-12,19,24,26H,13-18H2,1-4H3
• InChIKey: WLQFTMKJBMLBJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250694
• PubChem CID: 2965346

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1997344
• LogD (pH = 7.4): 2.97038
• Log P: 5.4136677
• Molar Refractivity: 116.7664 cm^3
• Polarizability: 45.91666 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds