benzyl[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]amine

• ChemBase ID: 185372
• Molecular Formular: C22H29NO
• Molecular Mass: 323.47176
• Monoisotopic Mass: 323.22491455
• SMILES: C1(CC(OCC1)(C)C)(c1ccccc1)CCNCc1ccccc1
• Canonical SMILES: CC1(C)OCCC(C1)(CCNCc1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H29NO/c1-21(2)18-22(14-16-24-21,20-11-7-4-8-12-20)13-15-23-17-19-9-5-3-6-10-19/h3-12,23H,13-18H2,1-2H3
• InChIKey: ARZGTTMMEJDPHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]amine
• IUPAC Traditional name: benzyl[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]amine

Database IDs

• PubChem SID: 164241282
• PubChem CID: 2877793

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2325535
• LogD (pH = 7.4): 1.9429873
• Log P: 4.4509993
• Molar Refractivity: 100.9046 cm^3
• Polarizability: 39.82379 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds