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

• ChemBase ID: 203418
• Molecular Formular: C20H33NO
• Molecular Mass: 303.48212
• Monoisotopic Mass: 303.25621468
• SMILES: C1(CC(OCC1)(CC)C)(C(C)C)CCNCc1ccccc1
• Canonical SMILES: CCC1(C)OCCC(C1)(CCNCc1ccccc1)C(C)C
• InChI: InChI=1S/C20H33NO/c1-5-19(4)16-20(17(2)3,12-14-22-19)11-13-21-15-18-9-7-6-8-10-18/h6-10,17,21H,5,11-16H2,1-4H3
• InChIKey: WQVPNGWXOMBDFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259328
• PubChem CID: 3399642

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3538177
• LogD (pH = 7.4): 2.077812
• Log P: 4.5713053
• Molar Refractivity: 94.4832 cm^3
• Polarizability: 37.655197 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds