3-(2,2-dimethyloxan-4-yl)-3-phenylpropan-1-amine

• ChemBase ID: 30334
• Molecular Formular: C16H25NO
• Molecular Mass: 247.3758
• Monoisotopic Mass: 247.19361443
• SMILES: C1(C(c2ccccc2)CCN)CC(OCC1)(C)C
• Canonical SMILES: NCCC(c1ccccc1)C1CCOC(C1)(C)C
• InChI: InChI=1S/C16H25NO/c1-16(2)12-14(9-11-18-16)15(8-10-17)13-6-4-3-5-7-13/h3-7,14-15H,8-12,17H2,1-2H3
• InChIKey: PKJTUAABUQKSKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,2-dimethyloxan-4-yl)-3-phenylpropan-1-amine
• IUPAC Traditional name: 3-(2,2-dimethyloxan-4-yl)-3-phenylpropan-1-amine
• Synonyms: 3-(2,2-Dimethyl-tetrahydro-pyran-4-yl)-3-phenyl-propylamine

Database IDs

• MDL Number: MFCD01549957
• PubChem SID: 160993641
• PubChem CID: 3129810

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.29424605
• LogD (pH = 7.4): 0.2340182
• Log P: 2.7254863
• Molar Refractivity: 76.1919 cm^3
• Polarizability: 30.191387 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false