2-[4-(3-chlorophenyl)piperazin-1-yl]ethan-1-amine

• ChemBase ID: 117273
• Molecular Formular: C12H18ClN3
• Molecular Mass: 239.74442
• Monoisotopic Mass: 239.11892527
• SMILES: N1(c2cc(Cl)ccc2)CCN(CC1)CCN
• Canonical SMILES: NCCN1CCN(CC1)c1cccc(c1)Cl
• InChI: InChI=1S/C12H18ClN3/c13-11-2-1-3-12(10-11)16-8-6-15(5-4-14)7-9-16/h1-3,10H,4-9,14H2
• InChIKey: WIHFHFPHWYBZNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(3-chlorophenyl)piperazin-1-yl]ethan-1-amine
• IUPAC Traditional name: 2-[4-(3-chlorophenyl)piperazin-1-yl]ethanamine
• Synonyms: 2-[4-(3-Chloro-phenyl)-piperazin-1-yl]-ethylamine; 2-[4-(3-chlorophenyl)piperazin-1-yl]ethan-1-amine

Database IDs

• MDL Number: MFCD09723209
• PubChem SID: 162102087
• PubChem CID: 12726736

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6325055
• LogD (pH = 7.4): -0.22119379
• Log P: 1.7354702
• Molar Refractivity: 69.2913 cm^3
• Polarizability: 26.702782 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.059
• Hydrophobicity(logP): 2.545

Product Information

• Purity: 95%; 95+%