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

• ChemBase ID: 185319
• Molecular Formular: C26H38N2O
• Molecular Mass: 394.59272
• Monoisotopic Mass: 394.29841385
• SMILES: C1(CC(OCC1)(C)C)(CCN(Cc1ccc(N(C)C)cc1)CC)c1ccccc1
• Canonical SMILES: CCN(Cc1ccc(cc1)N(C)C)CCC1(CCOC(C1)(C)C)c1ccccc1
• InChI: InChI=1S/C26H38N2O/c1-6-28(20-22-12-14-24(15-13-22)27(4)5)18-16-26(23-10-8-7-9-11-23)17-19-29-25(2,3)21-26/h7-15H,6,16-21H2,1-5H3
• InChIKey: KLOPJCYKQLMTCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164241229
• PubChem CID: 2877779

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8095964
• LogD (pH = 7.4): 2.7149985
• Log P: 5.298899
• Molar Refractivity: 125.3765 cm^3
• Polarizability: 48.3244 Å^3
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds