N-benzyloxan-4-amine hydrochloride

• ChemBase ID: 71470
• Molecular Formular: C12H18ClNO
• Molecular Mass: 227.73042
• Monoisotopic Mass: 227.10769188
• SMILES: N(C1CCOCC1)Cc1ccccc1.Cl
• Canonical SMILES: O1CCC(CC1)NCc1ccccc1.Cl
• InChI: InChI=1S/C12H17NO.ClH/c1-2-4-11(5-3-1)10-13-12-6-8-14-9-7-12;/h1-5,12-13H,6-10H2;1H
• InChIKey: FTZREAPKQZMJFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyloxan-4-amine hydrochloride
• IUPAC Traditional name: N-benzyloxan-4-amine hydrochloride
• Synonyms: N-Benzyltetrahydro-2H-pyran-4-amine hydrochloride

Database IDs

• MDL Number: MFCD06410640
• PubChem SID: 162037056
• PubChem CID: 71299237

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7144481
• LogD (pH = 7.4): -0.86838704
• Log P: 1.4927807
• Molar Refractivity: 57.7815 cm^3
• Polarizability: 22.884024 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT