[(2,2-dimethyloxan-4-yl)methyl](1-phenylethyl)amine

• ChemBase ID: 203511
• Molecular Formular: C16H25NO
• Molecular Mass: 247.3758
• Monoisotopic Mass: 247.19361443
• SMILES: N(C(c1ccccc1)C)CC1CC(OCC1)(C)C
• Canonical SMILES: CC(c1ccccc1)NCC1CCOC(C1)(C)C
• InChI: InChI=1S/C16H25NO/c1-13(15-7-5-4-6-8-15)17-12-14-9-10-18-16(2,3)11-14/h4-8,13-14,17H,9-12H2,1-3H3
• InChIKey: HONDPNUGEGHBGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2,2-dimethyloxan-4-yl)methyl](1-phenylethyl)amine
• IUPAC Traditional name: [(2,2-dimethyloxan-4-yl)methyl](1-phenylethyl)amine

Database IDs

• PubChem SID: 164259421
• PubChem CID: 4316843

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.15958783
• LogD (pH = 7.4): 0.41037667
• Log P: 3.0671082
• Molar Refractivity: 76.0753 cm^3
• Polarizability: 30.268545 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds