{2-[2-ethyl-2-methyl-4-(propan-2-yl)oxan-4-yl]ethyl}(1-phenylethyl)amine

• ChemBase ID: 203032
• Molecular Formular: C21H35NO
• Molecular Mass: 317.5087
• Monoisotopic Mass: 317.27186475
• SMILES: C1(CC(OCC1)(CC)C)(C(C)C)CCNC(c1ccccc1)C
• Canonical SMILES: CCC1(C)OCCC(C1)(CCNC(c1ccccc1)C)C(C)C
• InChI: InChI=1S/C21H35NO/c1-6-20(5)16-21(17(2)3,13-15-23-20)12-14-22-18(4)19-10-8-7-9-11-19/h7-11,17-18,22H,6,12-16H2,1-5H3
• InChIKey: TWAQDSARJYWGDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[2-ethyl-2-methyl-4-(propan-2-yl)oxan-4-yl]ethyl}(1-phenylethyl)amine
• IUPAC Traditional name: [2-(2-ethyl-4-isopropyl-2-methyloxan-4-yl)ethyl](1-phenylethyl)amine

Database IDs

• PubChem SID: 164258942
• PubChem CID: 3705506

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7662688
• LogD (pH = 7.4): 2.4283526
• Log P: 4.98788
• Molar Refractivity: 98.902 cm^3
• Polarizability: 39.501396 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds