(4-phenyloxan-4-yl)methanamine

• ChemBase ID: 18302
• Molecular Formular: C12H17NO
• Molecular Mass: 191.26948
• Monoisotopic Mass: 191.13101417
• SMILES: C1(c2ccccc2)(CN)CCOCC1
• Canonical SMILES: NCC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C12H17NO/c13-10-12(6-8-14-9-7-12)11-4-2-1-3-5-11/h1-5H,6-10,13H2
• InChIKey: IPYDNTFWMDEOBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-phenyloxan-4-yl)methanamine
• IUPAC Traditional name: (4-phenyloxan-4-yl)methanamine
• Synonyms: C-(4-Phenyl-tetrahydro-pyran-4-yl)-methylamine; (4-phenyltetrahydropyran-4-yl)methylamine; (4-Phenyltetrahydro-2H-pyran-4-yl)methylamine; 4-(Aminomethyl)-4-phenyltetrahydro-2H-pyran; (4-phenyltetrahydro-2H-pyran-4-yl)methylamine; 1-(4-phenyltetrahydro-2H-pyran-4-yl)methanamine

Database IDs

• CAS Number: 14006-32-7
• MDL Number: MFCD02946795
• PubChem SID: 160981609
• PubChem CID: 6483779

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6773962
• LogD (pH = 7.4): -0.71972436
• Log P: 1.3081328
• Molar Refractivity: 57.7054 cm^3
• Polarizability: 22.804989 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.145

Safety Information

• Storage Warning: Corrosive; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%