2-[4-(4-chlorophenyl)piperazin-1-yl]ethan-1-amine

• ChemBase ID: 239871
• Molecular Formular: C12H18ClN3
• Molecular Mass: 239.74442
• Monoisotopic Mass: 239.11892527
• SMILES: N1(c2ccc(cc2)Cl)CCN(CC1)CCN
• Canonical SMILES: NCCN1CCN(CC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C12H18ClN3/c13-11-1-3-12(4-2-11)16-9-7-15(6-5-14)8-10-16/h1-4H,5-10,14H2
• InChIKey: UHIQVPRCDRTUKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-chlorophenyl)piperazin-1-yl]ethan-1-amine
• IUPAC Traditional name: 2-[4-(4-chlorophenyl)piperazin-1-yl]ethanamine
• Synonyms: 2-[4-(4-chlorophenyl)piperazin-1-yl]ethan-1-amine

Database IDs

• MDL Number: MFCD03426181
• PubChem SID: 164295781
• PubChem CID: 1501981

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6403953
• LogD (pH = 7.4): -0.22172117
• Log P: 1.7354702
• Molar Refractivity: 69.2913 cm^3
• Polarizability: 26.69052 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.545

Product Information

• Purity: 95%