4-phenyloxan-4-amine

• ChemBase ID: 31666
• Molecular Formular: C11H15NO
• Molecular Mass: 177.2429
• Monoisotopic Mass: 177.11536411
• SMILES: C1(c2ccccc2)(N)CCOCC1
• Canonical SMILES: NC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C11H15NO/c12-11(6-8-13-9-7-11)10-4-2-1-3-5-10/h1-5H,6-9,12H2
• InChIKey: FOYWQFRQKUWGJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyloxan-4-amine
• IUPAC Traditional name: 4-phenyloxan-4-amine
• Synonyms: 4-phenyloxan-4-amine; 4-Phenyl-tetrahydro-pyran-4-ylamine; (4-phenyltetrahydro-2H-pyran-4-yl)amine

Database IDs

• CAS Number: 14006-31-6
• MDL Number: MFCD09903681
• PubChem SID: 160994973
• PubChem CID: 24273627

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.0313919
• LogD (pH = 7.4): -1.4151843
• Log P: 0.98396903
• Molar Refractivity: 52.8965 cm^3
• Polarizability: 21.037128 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.716

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%