{2-[2-ethyl-2-methyl-4-(3-methylbutyl)oxan-4-yl]ethyl}[(4-methoxyphenyl)methyl]amine

• ChemBase ID: 202344
• Molecular Formular: C23H39NO2
• Molecular Mass: 361.56126
• Monoisotopic Mass: 361.29807949
• SMILES: C1(OCCC(C1)(CCC(C)C)CCNCc1ccc(cc1)OC)(CC)C
• Canonical SMILES: CCC1(C)OCCC(C1)(CCNCc1ccc(cc1)OC)CCC(C)C
• InChI: InChI=1S/C23H39NO2/c1-6-22(4)18-23(14-16-26-22,12-11-19(2)3)13-15-24-17-20-7-9-21(25-5)10-8-20/h7-10,19,24H,6,11-18H2,1-5H3
• InChIKey: PGHBRKUZBUZSHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[2-ethyl-2-methyl-4-(3-methylbutyl)oxan-4-yl]ethyl}[(4-methoxyphenyl)methyl]amine
• IUPAC Traditional name: {2-[2-ethyl-2-methyl-4-(3-methylbutyl)oxan-4-yl]ethyl}[(4-methoxyphenyl)methyl]amine

Database IDs

• PubChem SID: 164258254
• PubChem CID: 3747045

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0906506
• LogD (pH = 7.4): 2.8831415
• Log P: 5.3027716
• Molar Refractivity: 110.1484 cm^3
• Polarizability: 43.832767 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