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

• ChemBase ID: 203497
• Molecular Formular: C23H39NO2
• Molecular Mass: 361.56126
• Monoisotopic Mass: 361.29807949
• SMILES: C1(OCCC(C1)(CCC(C)C)CCNCc1ccc(cc1)OC)C(C)C
• Canonical SMILES: COc1ccc(cc1)CNCCC1(CCOC(C1)C(C)C)CCC(C)C
• InChI: InChI=1S/C23H39NO2/c1-18(2)10-11-23(13-15-26-22(16-23)19(3)4)12-14-24-17-20-6-8-21(25-5)9-7-20/h6-9,18-19,22,24H,10-17H2,1-5H3
• InChIKey: ZHEVIZJQOHGJNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259407
• PubChem CID: 3613263

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1750462
• LogD (pH = 7.4): 2.9675312
• Log P: 5.3871675
• Molar Refractivity: 109.9818 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