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

• ChemBase ID: 246108
• Molecular Formular: C13H17Cl2N
• Molecular Mass: 258.18678
• Monoisotopic Mass: 257.07380491
• SMILES: c1(c(cc(cc1)Cl)Cl)C1(CN)CCCCC1
• Canonical SMILES: NCC1(CCCCC1)c1ccc(cc1Cl)Cl
• InChI: InChI=1S/C13H17Cl2N/c14-10-4-5-11(12(15)8-10)13(9-16)6-2-1-3-7-13/h4-5,8H,1-3,6-7,9,16H2
• InChIKey: KROLLEKHYZYOIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09904138
• PubChem SID: 164302018
• PubChem CID: 24274049

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.2323005
• LogD (pH = 7.4): 2.2535672
• Log P: 4.208719
• Molar Refractivity: 69.7665 cm^3
• Polarizability: 27.664076 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.97

Product Information

• Purity: 95%