2-[(4-methylpiperazin-1-yl)methyl]aniline

• ChemBase ID: 18659
• Molecular Formular: C12H19N3
• Molecular Mass: 205.29936
• Monoisotopic Mass: 205.15789762
• SMILES: N1(Cc2c(N)cccc2)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)Cc1ccccc1N
• InChI: InChI=1S/C12H19N3/c1-14-6-8-15(9-7-14)10-11-4-2-3-5-12(11)13/h2-5H,6-10,13H2,1H3
• InChIKey: FRPRBZVFSKUCPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-methylpiperazin-1-yl)methyl]aniline
• IUPAC Traditional name: 2-[(4-methylpiperazin-1-yl)methyl]aniline
• Synonyms: 2-[(4-methylpiperazin-1-yl)methyl]aniline; 2-[(4-Methylpiperazin-1-yl)methyl]aniline 97%; 2-(4-Methyl-piperazin-1-ylmethyl)-phenylamine

Database IDs

• CAS Number: 19577-84-5
• MDL Number: MFCD06804544
• PubChem SID: 160981966
• PubChem CID: 6484556

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9279078
• LogD (pH = 7.4): -0.17174807
• Log P: 0.93283623
• Molar Refractivity: 65.3512 cm^3
• Polarizability: 24.868536 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86.5-88°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%; 98%