3-chloro-4-(4-ethylpiperazin-1-yl)aniline

• ChemBase ID: 14803
• Molecular Formular: C12H18ClN3
• Molecular Mass: 239.74442
• Monoisotopic Mass: 239.11892527
• SMILES: N1(c2c(cc(cc2)N)Cl)CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)c1ccc(cc1Cl)N
• InChI: InChI=1S/C12H18ClN3/c1-2-15-5-7-16(8-6-15)12-4-3-10(14)9-11(12)13/h3-4,9H,2,5-8,14H2,1H3
• InChIKey: OGIDRFDLWCRRNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-(4-ethylpiperazin-1-yl)aniline
• IUPAC Traditional name: 3-chloro-4-(4-ethylpiperazin-1-yl)aniline
• Synonyms: 3-Chloro-4-(4-ethyl-piperazin-1-yl)-phenylamine; 3-chloro-4-(4-ethylpiperazin-1-yl)aniline

Database IDs

• MDL Number: MFCD03848247
• PubChem SID: 160978110
• PubChem CID: 934345

CALCULATED PROPERTIES

• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.20177382
• LogD (pH = 7.4): 1.8163867
• Log P: 2.0603359
• Molar Refractivity: 70.7905 cm^3
• Polarizability: 26.319855 Å^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false