3-chloro-4-(4-propylpiperazin-1-yl)aniline

• ChemBase ID: 262429
• Molecular Formular: C13H20ClN3
• Molecular Mass: 253.771
• Monoisotopic Mass: 253.13457534
• SMILES: N1(c2c(cc(cc2)N)Cl)CCN(CC1)CCC
• Canonical SMILES: CCCN1CCN(CC1)c1ccc(cc1Cl)N
• InChI: InChI=1S/C13H20ClN3/c1-2-5-16-6-8-17(9-7-16)13-4-3-11(15)10-12(13)14/h3-4,10H,2,5-9,15H2,1H3
• InChIKey: WAIBSPQFSCBTIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07432799
• PubChem SID: 164318339
• PubChem CID: 4770983

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4219203
• LogD (pH = 7.4): 2.1761591
• Log P: 2.5828583
• Molar Refractivity: 75.3145 cm^3
• Polarizability: 28.16139 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 279 - 281°C
• Hydrophobicity(logP): 3.034

Product Information

• Purity: 95%