[3-(2,2-dimethyloxan-4-yl)-3-(4-methoxyphenyl)propyl][(4-methoxyphenyl)methyl]amine

• ChemBase ID: 185342
• Molecular Formular: C25H35NO3
• Molecular Mass: 397.5503
• Monoisotopic Mass: 397.26169399
• SMILES: C1(C(c2ccc(cc2)OC)CCNCc2ccc(cc2)OC)CC(OCC1)(C)C
• Canonical SMILES: COc1ccc(cc1)CNCCC(C1CCOC(C1)(C)C)c1ccc(cc1)OC
• InChI: InChI=1S/C25H35NO3/c1-25(2)17-21(14-16-29-25)24(20-7-11-23(28-4)12-8-20)13-15-26-18-19-5-9-22(27-3)10-6-19/h5-12,21,24,26H,13-18H2,1-4H3
• InChIKey: UVKDIUMGVALWFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(2,2-dimethyloxan-4-yl)-3-(4-methoxyphenyl)propyl][(4-methoxyphenyl)methyl]amine
• IUPAC Traditional name: [3-(2,2-dimethyloxan-4-yl)-3-(4-methoxyphenyl)propyl][(4-methoxyphenyl)methyl]amine

Database IDs

• PubChem SID: 164241252
• PubChem CID: 2877772

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3547286
• LogD (pH = 7.4): 2.143119
• Log P: 4.5671973
• Molar Refractivity: 118.5055 cm^3
• Polarizability: 46.644173 Å^3
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds