2-(4-methylpiperazin-1-yl)aniline

• ChemBase ID: 14620
• Molecular Formular: C11H17N3
• Molecular Mass: 191.27278
• Monoisotopic Mass: 191.14224756
• SMILES: N1(c2c(cccc2)N)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1ccccc1N
• InChI: InChI=1S/C11H17N3/c1-13-6-8-14(9-7-13)11-5-3-2-4-10(11)12/h2-5H,6-9,12H2,1H3
• InChIKey: INWHDRNGZMHXEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylpiperazin-1-yl)aniline
• IUPAC Traditional name: 2-(4-methylpiperazin-1-yl)aniline
• Synonyms: 1-(2-Aminophenyl)-4-methylpiperazine; 2-(4-Methylpiperazin-1-yl)aniline 97%; 2-(4-methylpiperazin-1-yl)aniline; 2-(4-Methyl-piperazin-1-yl)-phenylamine

Database IDs

• CAS Number: 180605-36-1
• MDL Number: MFCD04035359
• PubChem SID: 160977927
• PubChem CID: 286547

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2113173
• LogD (pH = 7.4): 0.53085566
• Log P: 1.0994833
• Molar Refractivity: 61.2371 cm^3
• Polarizability: 22.627033 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100.8-102.3°C; 98 - 100°C
• Hydrophobicity(logP): 0.3

Safety Information

• Storage Warning: IRRITANT; Toxic/Corrosive
• TSCA Listed: false

Product Information

• Purity: 95%; 97%