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

• ChemBase ID: 89505
• Molecular Formular: C13H21N3
• Molecular Mass: 219.32594
• Monoisotopic Mass: 219.17354769
• SMILES: N1(CCN(c2ccc(cc2)N)CC1)CCC
• Canonical SMILES: CCCN1CCN(CC1)c1ccc(cc1)N
• InChI: InChI=1S/C13H21N3/c1-2-7-15-8-10-16(11-9-15)13-5-3-12(14)4-6-13/h3-6H,2,7-11,14H2,1H3
• InChIKey: GUSNDANPCWHFBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-propylpiperazin-1-yl)aniline
• IUPAC Traditional name: 4-(4-propylpiperazin-1-yl)aniline
• Synonyms: 1-(4-Aminophenyl)-4-n-propylpiperazine; 4-(4-Propylpiperazin-1-yl)aniline

Database IDs

• MDL Number: MFCD07783040
• PubChem SID: 162076385
• PubChem CID: 9161541

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3153634
• LogD (pH = 7.4): 0.7464948
• Log P: 1.9788136
• Molar Refractivity: 70.5097 cm^3
• Polarizability: 26.316702 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true