4-[(4-methylpiperazin-1-yl)methyl]aniline

• ChemBase ID: 13521
• Molecular Formular: C12H19N3
• Molecular Mass: 205.29936
• Monoisotopic Mass: 205.15789762
• SMILES: C1N(CCN(C1)Cc1ccc(cc1)N)C
• Canonical SMILES: CN1CCN(CC1)Cc1ccc(cc1)N
• InChI: InChI=1S/C12H19N3/c1-14-6-8-15(9-7-14)10-11-2-4-12(13)5-3-11/h2-5H,6-10,13H2,1H3
• InChIKey: NIXCVBFXLJWUTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-methylpiperazin-1-yl)methyl]aniline
• IUPAC Traditional name: 4-[(4-methylpiperazin-1-yl)methyl]aniline
• Synonyms: 4-[(4-methylpiperazin-1-yl)methyl]aniline; 4-(4-Methyl-piperazin-1-ylmethyl)-phenylamine; 4-((4-methylpiperazin-1-yl)methyl)aniline; 4-(4-Methylpiperazin-1-ylmethyl)phenylamine; 4-((4-methylpiperazin-1-yl)methyl)benzenamine

Database IDs

• CAS Number: 70261-82-4
• MDL Number: MFCD03725418
• PubChem SID: 160976828
• PubChem CID: 3153996

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.0192542
• LogD (pH = 7.4): -0.27046707
• Log P: 0.93283623
• Molar Refractivity: 65.3512 cm^3
• Polarizability: 24.868244 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 98°C
• Hydrophobicity(logP): 1.223

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 96%; 98%