[(3,4-dimethoxyphenyl)methyl]({2-[4-(3-methylbutyl)-2-(propan-2-yl)oxan-4-yl]ethyl})amine

• ChemBase ID: 202248
• Molecular Formular: C24H41NO3
• Molecular Mass: 391.58724
• Monoisotopic Mass: 391.30864418
• SMILES: c1(c(ccc(c1)CNCCC1(CC(OCC1)C(C)C)CCC(C)C)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)CNCCC1(CCOC(C1)C(C)C)CCC(C)C
• InChI: InChI=1S/C24H41NO3/c1-18(2)9-10-24(12-14-28-23(16-24)19(3)4)11-13-25-17-20-7-8-21(26-5)22(15-20)27-6/h7-8,15,18-19,23,25H,9-14,16-17H2,1-6H3
• InChIKey: YCXDERKKAKONGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3,4-dimethoxyphenyl)methyl]({2-[4-(3-methylbutyl)-2-(propan-2-yl)oxan-4-yl]ethyl})amine
• IUPAC Traditional name: [(3,4-dimethoxyphenyl)methyl]({2-[2-isopropyl-4-(3-methylbutyl)oxan-4-yl]ethyl})amine

Database IDs

• PubChem SID: 164258158
• PubChem CID: 4301541

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.028074
• LogD (pH = 7.4): 2.929466
• Log P: 5.2294965
• Molar Refractivity: 116.445 cm^3
• Polarizability: 46.330845 Å^3
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds