[3-(2,2-dimethyloxan-4-yl)-6-methylheptyl][(4-methoxyphenyl)methyl]amine

• ChemBase ID: 212936
• Molecular Formular: C23H39NO2
• Molecular Mass: 361.56126
• Monoisotopic Mass: 361.29807949
• SMILES: C1(OCCC(C1)C(CCC(C)C)CCNCc1ccc(cc1)OC)(C)C
• Canonical SMILES: COc1ccc(cc1)CNCCC(C1CCOC(C1)(C)C)CCC(C)C
• InChI: InChI=1S/C23H39NO2/c1-18(2)6-9-20(21-13-15-26-23(3,4)16-21)12-14-24-17-19-7-10-22(25-5)11-8-19/h7-8,10-11,18,20-21,24H,6,9,12-17H2,1-5H3
• InChIKey: LAKDINKJQJHSDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(2,2-dimethyloxan-4-yl)-6-methylheptyl][(4-methoxyphenyl)methyl]amine
• IUPAC Traditional name: [3-(2,2-dimethyloxan-4-yl)-6-methylheptyl][(4-methoxyphenyl)methyl]amine

Database IDs

• PubChem SID: 164268846
• PubChem CID: 4966239

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0016913
• LogD (pH = 7.4): 2.8172197
• Log P: 5.2117896
• Molar Refractivity: 110.2989 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