4-[({2-[2-ethyl-2-methyl-4-(3-methylbutyl)oxan-4-yl]ethyl}amino)methyl]-N,N-dimethylaniline

• ChemBase ID: 203056
• Molecular Formular: C24H42N2O
• Molecular Mass: 374.60308
• Monoisotopic Mass: 374.32971397
• SMILES: C1(OCCC(C1)(CCC(C)C)CCNCc1ccc(N(C)C)cc1)(CC)C
• Canonical SMILES: CCC1(C)OCCC(C1)(CCNCc1ccc(cc1)N(C)C)CCC(C)C
• InChI: InChI=1S/C24H42N2O/c1-7-23(4)19-24(15-17-27-23,13-12-20(2)3)14-16-25-18-21-8-10-22(11-9-21)26(5)6/h8-11,20,25H,7,12-19H2,1-6H3
• InChIKey: OHBZAPPXFVHRSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[({2-[2-ethyl-2-methyl-4-(3-methylbutyl)oxan-4-yl]ethyl}amino)methyl]-N,N-dimethylaniline
• IUPAC Traditional name: 4-[({2-[2-ethyl-2-methyl-4-(3-methylbutyl)oxan-4-yl]ethyl}amino)methyl]-N,N-dimethylaniline

Database IDs

• PubChem SID: 164258966
• PubChem CID: 3749393

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3047125
• LogD (pH = 7.4): 2.9928815
• Log P: 5.5684867
• Molar Refractivity: 118.1138 cm^3
• Polarizability: 46.15784 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds