4-({[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]amino}methyl)-N,N-dimethylaniline

• ChemBase ID: 185536
• Molecular Formular: C24H34N2O
• Molecular Mass: 366.53956
• Monoisotopic Mass: 366.26711372
• SMILES: C1(CC(OCC1)(C)C)(c1ccccc1)CCNCc1ccc(N(C)C)cc1
• Canonical SMILES: CN(c1ccc(cc1)CNCCC1(CCOC(C1)(C)C)c1ccccc1)C
• InChI: InChI=1S/C24H34N2O/c1-23(2)19-24(15-17-27-23,21-8-6-5-7-9-21)14-16-25-18-20-10-12-22(13-11-20)26(3)4/h5-13,25H,14-19H2,1-4H3
• InChIKey: WMBFSYYWMFHWBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]amino}methyl)-N,N-dimethylaniline
• IUPAC Traditional name: 4-({[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]amino}methyl)-N,N-dimethylaniline

Database IDs

• PubChem SID: 164241446
• PubChem CID: 3129828

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2946223
• LogD (pH = 7.4): 1.969609
• Log P: 4.559043
• Molar Refractivity: 115.3332 cm^3
• Polarizability: 44.631325 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds