4-N-[2-(4-chlorophenyl)ethyl]-1-N,1-N-diethylbenzene-1,4-diamine

• ChemBase ID: 29654
• Molecular Formular: C18H23ClN2
• Molecular Mass: 302.84162
• Monoisotopic Mass: 302.15497643
• SMILES: c1(N(CC)CC)ccc(NCCc2ccc(Cl)cc2)cc1
• Canonical SMILES: CCN(c1ccc(cc1)NCCc1ccc(cc1)Cl)CC
• InChI: InChI=1S/C18H23ClN2/c1-3-21(4-2)18-11-9-17(10-12-18)20-14-13-15-5-7-16(19)8-6-15/h5-12,20H,3-4,13-14H2,1-2H3
• InChIKey: DTLJSXKJSJUXPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-N-[2-(4-chlorophenyl)ethyl]-1-N,1-N-diethylbenzene-1,4-diamine
• IUPAC Traditional name: 4-N-[2-(4-chlorophenyl)ethyl]-1-N,1-N-diethylbenzene-1,4-diamine
• Synonyms: N1-(4-chlorophenethyl)-N4,N4-diethyl-1,4-benzenediamine

Database IDs

• MDL Number: MFCD10688243
• PubChem SID: 160992961
• PubChem CID: 28309032

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9067335
• LogD (pH = 7.4): 4.523724
• Log P: 4.884863
• Molar Refractivity: 94.35 cm^3
• Polarizability: 35.047512 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false