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

• ChemBase ID: 202684
• Molecular Formular: C22H37NO
• Molecular Mass: 331.53528
• Monoisotopic Mass: 331.28751481
• SMILES: C1(OCCC(C1)(CCC(C)C)CCNCc1ccccc1)C(C)C
• Canonical SMILES: CC(CCC1(CCNCc2ccccc2)CCOC(C1)C(C)C)C
• InChI: InChI=1S/C22H37NO/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/h5-9,18-19,21,23H,10-17H2,1-4H3
• InChIKey: TWEHSWBPHIACBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258594
• PubChem CID: 4313711

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3273284
• LogD (pH = 7.4): 3.051005
• Log P: 5.544839
• Molar Refractivity: 103.5186 cm^3
• Polarizability: 41.34855 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds