N-phenyloxan-4-amine hydrochloride

• ChemBase ID: 55288
• Molecular Formular: C11H16ClNO
• Molecular Mass: 213.70384
• Monoisotopic Mass: 213.09204182
• SMILES: N(C1CCOCC1)c1ccccc1.Cl
• Canonical SMILES: O1CCC(CC1)Nc1ccccc1.Cl
• InChI: InChI=1S/C11H15NO.ClH/c1-2-4-10(5-3-1)12-11-6-8-13-9-7-11;/h1-5,11-12H,6-9H2;1H
• InChIKey: ZYSNIOLYTCTGSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-phenyloxan-4-amine hydrochloride
• IUPAC Traditional name: N-phenyloxan-4-amine hydrochloride
• Synonyms: N-Phenyltetrahydro-2H-pyran-4-amine hydrochloride

Database IDs

• MDL Number: MFCD11035937
• PubChem SID: 162060051
• PubChem CID: 53439352

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3175819
• LogD (pH = 7.4): 1.4059578
• Log P: 1.40721
• Molar Refractivity: 54.7273 cm^3
• Polarizability: 20.64585 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false