(E)-{2-[4-(3-methylbutyl)-2-(propan-2-yl)oxan-4-yl]ethyl}(phenylmethylidene)amine

• ChemBase ID: 202523
• Molecular Formular: C22H35NO
• Molecular Mass: 329.5194
• Monoisotopic Mass: 329.27186475
• SMILES: C1(OCCC(C1)(CCC(C)C)CC/N=C/c1ccccc1)C(C)C
• Canonical SMILES: CC(CCC1(CC/N=C/c2ccccc2)CCOC(C1)C(C)C)C
• InChI: InChI=1S/C22H35NO/c1-18(2)10-11-22(13-15-24-21(16-22)19(3)4)12-14-23-17-20-8-6-5-7-9-20/h5-9,17-19,21H,10-16H2,1-4H3/b23-17+
• InChIKey: JAPHEBBQVFDOLP-HAVVHWLPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258433
• PubChem CID: 4561376

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.708175
• LogD (pH = 7.4): 5.4227877
• Log P: 5.93533
• Molar Refractivity: 103.8084 cm^3
• Polarizability: 40.526844 Å^3
• Polar Surface Area: 21.59 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds