N,N-dimethyl-4-[(1E)-({2-[4-(3-methylbutyl)-2-(propan-2-yl)oxan-4-yl]ethyl}imino)methyl]aniline

• ChemBase ID: 203568
• Molecular Formular: C24H40N2O
• Molecular Mass: 372.5872
• Monoisotopic Mass: 372.31406391
• SMILES: C1(OCCC(C1)(CCC(C)C)CC/N=C/c1ccc(N(C)C)cc1)C(C)C
• Canonical SMILES: CC(CCC1(CC/N=C/c2ccc(cc2)N(C)C)CCOC(C1)C(C)C)C
• InChI: InChI=1S/C24H40N2O/c1-19(2)11-12-24(14-16-27-23(17-24)20(3)4)13-15-25-18-21-7-9-22(10-8-21)26(5)6/h7-10,18-20,23H,11-17H2,1-6H3/b25-18+
• InChIKey: XFEGJCRHNUKDAC-XIEYBQDHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-4-[(1E)-({2-[4-(3-methylbutyl)-2-(propan-2-yl)oxan-4-yl]ethyl}imino)methyl]aniline
• IUPAC Traditional name: 4-[(1E)-({2-[2-isopropyl-4-(3-methylbutyl)oxan-4-yl]ethyl}imino)methyl]-N,N-dimethylaniline

Database IDs

• PubChem SID: 164259478
• PubChem CID: 3648834

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6282787
• LogD (pH = 7.4): 2.6558912
• Log P: 6.043374
• Molar Refractivity: 118.237 cm^3
• Polarizability: 45.337624 Å^3
• Polar Surface Area: 24.83 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds