N,N-dimethyl-4-[({2-[4-phenyl-2-(propan-2-yl)oxan-4-yl]ethyl}amino)methyl]aniline

• ChemBase ID: 192299
• Molecular Formular: C25H36N2O
• Molecular Mass: 380.56614
• Monoisotopic Mass: 380.28276378
• SMILES: C1(CC(OCC1)C(C)C)(c1ccccc1)CCNCc1ccc(N(C)C)cc1
• Canonical SMILES: CC(C1OCCC(C1)(CCNCc1ccc(cc1)N(C)C)c1ccccc1)C
• InChI: InChI=1S/C25H36N2O/c1-20(2)24-18-25(15-17-28-24,22-8-6-5-7-9-22)14-16-26-19-21-10-12-23(13-11-21)27(3)4/h5-13,20,24,26H,14-19H2,1-4H3
• InChIKey: MFJHMTFOCRVPES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248209
• PubChem CID: 2946332

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9015399
• LogD (pH = 7.4): 2.5765078
• Log P: 5.1659617
• Molar Refractivity: 119.6906 cm^3
• Polarizability: 46.477875 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds