methyl[(4-phenyloxan-4-yl)methyl]amine

• ChemBase ID: 77942
• Molecular Formular: C13H19NO
• Molecular Mass: 205.29606
• Monoisotopic Mass: 205.14666423
• SMILES: O1CCC(c2ccccc2)(CNC)CC1
• Canonical SMILES: CNCC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C13H19NO/c1-14-11-13(7-9-15-10-8-13)12-5-3-2-4-6-12/h2-6,14H,7-11H2,1H3
• InChIKey: OHCOJCIAAGLEHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[(4-phenyloxan-4-yl)methyl]amine
• IUPAC Traditional name: methyl[(4-phenyloxan-4-yl)methyl]amine
• Synonyms: N-methyl-(4-phenyltetrahydropyran-4-yl)methylamine; N-methyl-1-(4-phenyltetrahydro-2H-pyran-4-yl)methylamine; 4-[(Methylamino)methyl]-4-phenyltetrahydro-2H-pyran

Database IDs

• CAS Number: 958443-30-6
• MDL Number: MFCD11841073
• PubChem SID: 162042783
• PubChem CID: 33589539

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.48519
• LogD (pH = 7.4): -0.89942956
• Log P: 1.7407132
• Molar Refractivity: 62.48 cm^3
• Polarizability: 24.650908 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 97%