[4-(2,4-dichlorophenyl)oxan-4-yl]methanamine

• ChemBase ID: 263223
• Molecular Formular: C12H15Cl2NO
• Molecular Mass: 260.1596
• Monoisotopic Mass: 259.05306947
• SMILES: c1(c(cc(cc1)Cl)Cl)C1(CN)CCOCC1
• Canonical SMILES: NCC1(CCOCC1)c1ccc(cc1Cl)Cl
• InChI: InChI=1S/C12H15Cl2NO/c13-9-1-2-10(11(14)7-9)12(8-15)3-5-16-6-4-12/h1-2,7H,3-6,8,15H2
• InChIKey: OTLXOVICQVYJJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(2,4-dichlorophenyl)oxan-4-yl]methanamine
• IUPAC Traditional name: [4-(2,4-dichlorophenyl)oxan-4-yl]methanamine
• Synonyms: [4-(2,4-dichlorophenyl)oxan-4-yl]methanamine

Database IDs

• MDL Number: MFCD09904139
• PubChem SID: 164319133
• PubChem CID: 24274050

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.45951158
• LogD (pH = 7.4): 0.5661171
• Log P: 2.5162222
• Molar Refractivity: 67.315 cm^3
• Polarizability: 26.535713 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.571

Product Information

• Purity: 95%