3-chloro-2-(4-ethylpiperazin-1-yl)aniline

• ChemBase ID: 121724
• Molecular Formular: C12H18ClN3
• Molecular Mass: 239.74442
• Monoisotopic Mass: 239.11892527
• SMILES: N1(c2c(N)cccc2Cl)CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)c1c(N)cccc1Cl
• InChI: InChI=1S/C12H18ClN3/c1-2-15-6-8-16(9-7-15)12-10(13)4-3-5-11(12)14/h3-5H,2,6-9,14H2,1H3
• InChIKey: VWFUMOMOAMTOFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2-(4-ethylpiperazin-1-yl)aniline
• IUPAC Traditional name: 3-chloro-2-(4-ethylpiperazin-1-yl)aniline
• Synonyms: 3-chloro-2-(4-ethylpiperazin-1-yl)aniline

Database IDs

• CAS Number: 714282-41-4
• MDL Number: MFCD05819501
• PubChem SID: 162216077
• PubChem CID: 952390

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.40236014
• LogD (pH = 7.4): 1.8653368
• Log P: 2.0603359
• Molar Refractivity: 70.7905 cm^3
• Polarizability: 26.32105 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true