{2-[2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]ethyl}(1-phenylethyl)amine

• ChemBase ID: 203625
• Molecular Formular: C22H37NO
• Molecular Mass: 331.53528
• Monoisotopic Mass: 331.28751481
• SMILES: C1(OCCC(C1)(CCC(C)C)CCNC(c1ccccc1)C)(C)C
• Canonical SMILES: CC(CCC1(CCNC(c2ccccc2)C)CCOC(C1)(C)C)C
• InChI: InChI=1S/C22H37NO/c1-18(2)11-12-22(14-16-24-21(4,5)17-22)13-15-23-19(3)20-9-7-6-8-10-20/h6-10,18-19,23H,11-17H2,1-5H3
• InChIKey: ZJDLVBRPNKOGFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]ethyl}(1-phenylethyl)amine
• IUPAC Traditional name: {2-[2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]ethyl}(1-phenylethyl)amine

Database IDs

• PubChem SID: 164259535
• PubChem CID: 5111206

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1328652
• LogD (pH = 7.4): 2.7946448
• Log P: 5.3544955
• Molar Refractivity: 103.58 cm^3
• Polarizability: 41.34809 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds