[3-(2,2-dimethyloxan-4-yl)-3-(2-methoxyphenyl)propyl][(1R)-1-phenylethyl]amine

• ChemBase ID: 186574
• Molecular Formular: C25H35NO2
• Molecular Mass: 381.5509
• Monoisotopic Mass: 381.26677937
• SMILES: c1(C(C2CC(OCC2)(C)C)CCN[C@@H](c2ccccc2)C)c(OC)cccc1
• Canonical SMILES: COc1ccccc1C(C1CCOC(C1)(C)C)CCN[C@@H](c1ccccc1)C
• InChI: InChI=1S/C25H35NO2/c1-19(20-10-6-5-7-11-20)26-16-14-22(21-15-17-28-25(2,3)18-21)23-12-8-9-13-24(23)27-4/h5-13,19,21-22,26H,14-18H2,1-4H3/t19-,21?,22?/m1/s1
• InChIKey: LEYZFLIHBYLOSI-JSRJAPPDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(2,2-dimethyloxan-4-yl)-3-(2-methoxyphenyl)propyl][(1R)-1-phenylethyl]amine
• IUPAC Traditional name: [3-(2,2-dimethyloxan-4-yl)-3-(2-methoxyphenyl)propyl][(1R)-1-phenylethyl]amine

Database IDs

• PubChem SID: 164242484
• PubChem CID: 16396613

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9219725
• LogD (pH = 7.4): 2.617369
• Log P: 5.1414437
• Molar Refractivity: 116.4611 cm^3
• Polarizability: 45.998863 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds