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

• ChemBase ID: 203401
• Molecular Formular: C22H37NO2
• Molecular Mass: 347.53468
• Monoisotopic Mass: 347.28242943
• SMILES: C1(OCCC(C1)(CCC(C)C)CCNCc1ccc(cc1)OC)(C)C
• Canonical SMILES: COc1ccc(cc1)CNCCC1(CCOC(C1)(C)C)CCC(C)C
• InChI: InChI=1S/C22H37NO2/c1-18(2)10-11-22(13-15-25-21(3,4)17-22)12-14-23-16-19-6-8-20(24-5)9-7-19/h6-9,18,23H,10-17H2,1-5H3
• InChIKey: XPNODHDIPWQKBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259311
• PubChem CID: 3769830

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5681281
• LogD (pH = 7.4): 2.360619
• Log P: 4.780249
• Molar Refractivity: 105.6244 cm^3
• Polarizability: 41.986996 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds