[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]({[4-(propan-2-yloxy)phenyl]methyl})amine

• ChemBase ID: 187210
• Molecular Formular: C25H35NO2
• Molecular Mass: 381.5509
• Monoisotopic Mass: 381.26677937
• SMILES: C1(CC(OCC1)(C)C)(c1ccccc1)CCNCc1ccc(OC(C)C)cc1
• Canonical SMILES: CC(Oc1ccc(cc1)CNCCC1(CCOC(C1)(C)C)c1ccccc1)C
• InChI: InChI=1S/C25H35NO2/c1-20(2)28-23-12-10-21(11-13-23)18-26-16-14-25(22-8-6-5-7-9-22)15-17-27-24(3,4)19-25/h5-13,20,26H,14-19H2,1-4H3
• InChIKey: AQHXOJGUVWTVFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]({[4-(propan-2-yloxy)phenyl]methyl})amine
• IUPAC Traditional name: [2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl][(4-isopropoxyphenyl)methyl]amine

Database IDs

• PubChem SID: 164243120
• PubChem CID: 2901594

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.853688
• LogD (pH = 7.4): 2.6354582
• Log P: 5.066711
• Molar Refractivity: 116.5352 cm^3
• Polarizability: 45.99666 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