3-(4-methylpiperazin-1-yl)aniline

• ChemBase ID: 66713
• Molecular Formular: C11H17N3
• Molecular Mass: 191.27278
• Monoisotopic Mass: 191.14224756
• SMILES: Nc1cc(ccc1)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1cccc(c1)N
• InChI: InChI=1S/C11H17N3/c1-13-5-7-14(8-6-13)11-4-2-3-10(12)9-11/h2-4,9H,5-8,12H2,1H3
• InChIKey: RJGHJWKQCJAJEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methylpiperazin-1-yl)aniline
• IUPAC Traditional name: 3-(4-methylpiperazin-1-yl)aniline
• Synonyms: 3-(4-Methylpiperazin-1-yl)aniline; 3-(4-Methylpiperazin-1-yl)aniline 97%

Database IDs

• CAS Number: 148546-99-0
• MDL Number: MFCD08435857
• PubChem SID: 162032449
• PubChem CID: 11564613

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4242866
• LogD (pH = 7.4): 0.4044561
• Log P: 1.0994833
• Molar Refractivity: 61.2371 cm^3
• Polarizability: 22.626871 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98-99°C

Safety Information

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

Product Information

• Purity: 95+%; 97%; 98%