2-(2,2-dimethyl-4-phenyloxan-4-yl)ethan-1-amine

• ChemBase ID: 16477
• Molecular Formular: C15H23NO
• Molecular Mass: 233.34922
• Monoisotopic Mass: 233.17796436
• SMILES: C1(c2ccccc2)(CC(OCC1)(C)C)CCN
• Canonical SMILES: NCCC1(CCOC(C1)(C)C)c1ccccc1
• InChI: InChI=1S/C15H23NO/c1-14(2)12-15(8-10-16,9-11-17-14)13-6-4-3-5-7-13/h3-7H,8-12,16H2,1-2H3
• InChIKey: YZLPLFKCBAIVRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,2-dimethyl-4-phenyloxan-4-yl)ethan-1-amine
• IUPAC Traditional name: 2-(2,2-dimethyl-4-phenyloxan-4-yl)ethanamine
• Synonyms: 2-(2,2-dimethyl-4-phenyltetrahydro-2H-pyran-4-yl)ethanamine; 2-(2,2-Dimethyl-4-phenyl-tetrahydro-pyran-4-yl)-ethylamine

Database IDs

• CAS Number: 126317-99-5
• MDL Number: MFCD01002968
• PubChem SID: 160979784
• PubChem CID: 2877762

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.72553974
• LogD (pH = 7.4): -0.19177344
• Log P: 2.2939458
• Molar Refractivity: 71.5174 cm^3
• Polarizability: 28.343939 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false