benzyl({2-[4-(2-methoxyphenyl)-2-(propan-2-yl)oxan-4-yl]ethyl})amine

• ChemBase ID: 194554
• Molecular Formular: C24H33NO2
• Molecular Mass: 367.52432
• Monoisotopic Mass: 367.2511293
• SMILES: C1(c2c(OC)cccc2)(CC(OCC1)C(C)C)CCNCc1ccccc1
• Canonical SMILES: COc1ccccc1C1(CCNCc2ccccc2)CCOC(C1)C(C)C
• InChI: InChI=1S/C24H33NO2/c1-19(2)23-17-24(14-16-27-23,21-11-7-8-12-22(21)26-3)13-15-25-18-20-9-5-4-6-10-20/h4-12,19,23,25H,13-18H2,1-3H3
• InChIKey: MCHNBXKKQKBCSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250464
• PubChem CID: 3670344

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6839495
• LogD (pH = 7.4): 2.4241853
• Log P: 4.9002466
• Molar Refractivity: 111.7252 cm^3
• Polarizability: 44.152058 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds