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

• ChemBase ID: 264095
• Molecular Formular: C13H20ClN3
• Molecular Mass: 253.771
• Monoisotopic Mass: 253.13457534
• SMILES: N1(c2c(Cl)cccc2)CCN(CC1)CCCN
• Canonical SMILES: NCCCN1CCN(CC1)c1ccccc1Cl
• InChI: InChI=1S/C13H20ClN3/c14-12-4-1-2-5-13(12)17-10-8-16(9-11-17)7-3-6-15/h1-2,4-5H,3,6-11,15H2
• InChIKey: UOJJKDOJCHDJQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(2-chlorophenyl)piperazin-1-yl]propan-1-amine
• IUPAC Traditional name: 3-[4-(2-chlorophenyl)piperazin-1-yl]propan-1-amine
• Synonyms: 3-[4-(2-chlorophenyl)piperazin-1-yl]propan-1-amine

Database IDs

• MDL Number: MFCD04107604
• PubChem SID: 164320005
• PubChem CID: 12726742

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.2487285
• LogD (pH = 7.4): -0.83483607
• Log P: 1.7954298
• Molar Refractivity: 74.1567 cm^3
• Polarizability: 28.549126 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.775

Product Information

• Purity: 95%