2-chloro-1-N-cyclohexyl-1-N-ethylbenzene-1,4-diamine

• ChemBase ID: 47754
• Molecular Formular: C14H21ClN2
• Molecular Mass: 252.78294
• Monoisotopic Mass: 252.13932636
• SMILES: c1(N(C2CCCCC2)CC)c(cc(cc1)N)Cl
• Canonical SMILES: CCN(c1ccc(cc1Cl)N)C1CCCCC1
• InChI: InChI=1S/C14H21ClN2/c1-2-17(12-6-4-3-5-7-12)14-9-8-11(16)10-13(14)15/h8-10,12H,2-7,16H2,1H3
• InChIKey: IZQFYUNQOKROSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-N-cyclohexyl-1-N-ethylbenzene-1,4-diamine
• IUPAC Traditional name: 2-chloro-1-N-cyclohexyl-1-N-ethylbenzene-1,4-diamine
• Synonyms: N-(4-Amino-2-chlorophenyl)-N-cyclohexyl-N-ethylamine

Database IDs

• MDL Number: MFCD11118544
• PubChem SID: 162052517
• PubChem CID: 18543219

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.792616
• LogD (pH = 7.4): 4.0088897
• Log P: 4.012487
• Molar Refractivity: 75.7546 cm^3
• Polarizability: 28.477158 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false