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

• ChemBase ID: 241429
• Molecular Formular: C12H18ClN3
• Molecular Mass: 239.74442
• Monoisotopic Mass: 239.11892527
• SMILES: N1(c2c(cc(cc2)Cl)N)CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)c1ccc(cc1N)Cl
• InChI: InChI=1S/C12H18ClN3/c1-2-15-5-7-16(8-6-15)12-4-3-10(13)9-11(12)14/h3-4,9H,2,5-8,14H2,1H3
• InChIKey: KLVUMLIJOJJXAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-(4-ethylpiperazin-1-yl)aniline
• IUPAC Traditional name: 5-chloro-2-(4-ethylpiperazin-1-yl)aniline
• Synonyms: 5-chloro-2-(4-ethylpiperazin-1-yl)aniline

Database IDs

• MDL Number: MFCD06364985
• PubChem SID: 164297339
• PubChem CID: 2566080

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.37695682
• LogD (pH = 7.4): 1.3839653
• Log P: 2.0603359
• Molar Refractivity: 70.7905 cm^3
• Polarizability: 26.305403 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 112°C
• Hydrophobicity(logP): 1.873

Product Information

• Purity: 95%