[4-(4-methoxyphenyl)oxan-4-yl]methanamine hydrochloride

• ChemBase ID: 30409
• Molecular Formular: C13H20ClNO2
• Molecular Mass: 257.7564
• Monoisotopic Mass: 257.11825657
• SMILES: C1(c2ccc(cc2)OC)(CN)CCOCC1.Cl
• Canonical SMILES: NCC1(CCOCC1)c1ccc(cc1)OC.Cl
• InChI: InChI=1S/C13H19NO2.ClH/c1-15-12-4-2-11(3-5-12)13(10-14)6-8-16-9-7-13;/h2-5H,6-10,14H2,1H3;1H
• InChIKey: AMOUEZWYFPIFCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(4-methoxyphenyl)oxan-4-yl]methanamine hydrochloride
• IUPAC Traditional name: [4-(4-methoxyphenyl)oxan-4-yl]methanamine hydrochloride
• Synonyms: C-[4-(4-Methoxy-phenyl)-tetrahydro-pyran-4-yl]-methylamine hydrochloride

Database IDs

• CAS Number: 1185300-98-4
• MDL Number: MFCD03640336
• PubChem SID: 160993716
• PubChem CID: 45126984

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.837573
• LogD (pH = 7.4): -0.8994706
• Log P: 1.1504616
• Molar Refractivity: 64.1686 cm^3
• Polarizability: 25.304829 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false