4-[4-(2-methylpropyl)piperazin-1-yl]aniline

• ChemBase ID: 77011
• Molecular Formular: C14H23N3
• Molecular Mass: 233.35252
• Monoisotopic Mass: 233.18919775
• SMILES: N1(c2ccc(cc2)N)CCN(CC(C)C)CC1
• Canonical SMILES: CC(CN1CCN(CC1)c1ccc(cc1)N)C
• InChI: InChI=1S/C14H23N3/c1-12(2)11-16-7-9-17(10-8-16)14-5-3-13(15)4-6-14/h3-6,12H,7-11,15H2,1-2H3
• InChIKey: NHDZQBPHYHPPEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(2-methylpropyl)piperazin-1-yl]aniline
• IUPAC Traditional name: 4-[4-(2-methylpropyl)piperazin-1-yl]aniline
• Synonyms: 4-(4-Isobutylpiperazin-1-yl)aniline

Database IDs

• MDL Number: MFCD09907332
• PubChem SID: 162041910
• PubChem CID: 21958942

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.144608
• LogD (pH = 7.4): 0.8260769
• Log P: 2.3437865
• Molar Refractivity: 74.9813 cm^3
• Polarizability: 28.162628 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant