[4-(3-chlorophenyl)oxan-4-yl]methanamine

• ChemBase ID: 262967
• Molecular Formular: C12H16ClNO
• Molecular Mass: 225.71454
• Monoisotopic Mass: 225.09204182
• SMILES: C1(c2cc(Cl)ccc2)(CN)CCOCC1
• Canonical SMILES: NCC1(CCOCC1)c1cccc(c1)Cl
• InChI: InChI=1S/C12H16ClNO/c13-11-3-1-2-10(8-11)12(9-14)4-6-15-7-5-12/h1-3,8H,4-7,9,14H2
• InChIKey: MCNMFDXKDMPQQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(3-chlorophenyl)oxan-4-yl]methanamine
• IUPAC Traditional name: [4-(3-chlorophenyl)oxan-4-yl]methanamine
• Synonyms: [4-(3-chlorophenyl)oxan-4-yl]methanamine

Database IDs

• MDL Number: MFCD09904047
• PubChem SID: 164318877
• PubChem CID: 24273961

CALCULATED PROPERTIES

• Log P: 1.9121774
• Molar Refractivity: 62.5102 cm^3
• Polarizability: 24.646696 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0708191
• LogD (pH = 7.4): -0.094352946

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.858

Product Information

• Purity: 95%