[1-(2,4-dichlorophenyl)cyclobutyl]methanamine

• ChemBase ID: 246109
• Molecular Formular: C11H13Cl2N
• Molecular Mass: 230.13362
• Monoisotopic Mass: 229.04250478
• SMILES: c1(c(cc(cc1)Cl)Cl)C1(CN)CCC1
• Canonical SMILES: NCC1(CCC1)c1ccc(cc1Cl)Cl
• InChI: InChI=1S/C11H13Cl2N/c12-8-2-3-9(10(13)6-8)11(7-14)4-1-5-11/h2-3,6H,1,4-5,7,14H2
• InChIKey: LBXMYRJMXLLTAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(2,4-dichlorophenyl)cyclobutyl]methanamine
• IUPAC Traditional name: [1-(2,4-dichlorophenyl)cyclobutyl]methanamine
• Synonyms: [1-(2,4-dichlorophenyl)cyclobutyl]methanamine

Database IDs

• MDL Number: MFCD09904135
• PubChem SID: 164302019
• PubChem CID: 24274046

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.34316325
• LogD (pH = 7.4): 1.3644303
• Log P: 3.3195813
• Molar Refractivity: 60.5645 cm^3
• Polarizability: 23.985758 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.852

Product Information

• Purity: 95%