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

• ChemBase ID: 263255
• Molecular Formular: C12H17Cl2NO
• Molecular Mass: 262.17548
• Monoisotopic Mass: 261.06871953
• SMILES: C1(c2ccc(cc2)Cl)(CN)CCOCC1.Cl
• Canonical SMILES: NCC1(CCOCC1)c1ccc(cc1)Cl.Cl
• InChI: InChI=1S/C12H16ClNO.ClH/c13-11-3-1-10(2-4-11)12(9-14)5-7-15-8-6-12;/h1-4H,5-9,14H2;1H
• InChIKey: IFEDKQOCMHFIRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(4-chlorophenyl)oxan-4-yl]methanamine hydrochloride
• IUPAC Traditional name: [4-(4-chlorophenyl)oxan-4-yl]methanamine hydrochloride
• Synonyms: [4-(4-chlorophenyl)oxan-4-yl]methanamine hydrochloride

Database IDs

• MDL Number: MFCD11043049
• PubChem SID: 164319165
• PubChem CID: 45792280

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0722662
• LogD (pH = 7.4): -0.10642393
• Log P: 1.9121774
• Molar Refractivity: 62.5102 cm^3
• Polarizability: 24.644667 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 315 - 317°C
• Hydrophobicity(logP): 1.858

Product Information

• Purity: 95%