{2-[2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]ethyl}({[4-(propan-2-yloxy)phenyl]methyl})amine

• ChemBase ID: 202259
• Molecular Formular: C24H41NO2
• Molecular Mass: 375.58784
• Monoisotopic Mass: 375.31372956
• SMILES: C1(OCCC(C1)(CCC(C)C)CCNCc1ccc(OC(C)C)cc1)(C)C
• Canonical SMILES: CC(CCC1(CCNCc2ccc(cc2)OC(C)C)CCOC(C1)(C)C)C
• InChI: InChI=1S/C24H41NO2/c1-19(2)11-12-24(14-16-26-23(5,6)18-24)13-15-25-17-21-7-9-22(10-8-21)27-20(3)4/h7-10,19-20,25H,11-18H2,1-6H3
• InChIKey: XIPHEVSTVZMQGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]ethyl}({[4-(propan-2-yloxy)phenyl]methyl})amine
• IUPAC Traditional name: {2-[2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]ethyl}[(4-isopropoxyphenyl)methyl]amine

Database IDs

• PubChem SID: 164258169
• PubChem CID: 4564577

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.34173
• LogD (pH = 7.4): 3.1367805
• Log P: 5.5536323
• Molar Refractivity: 114.7918 cm^3
• Polarizability: 45.678303 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds