3-[(4-methylpiperazin-1-yl)methyl]aniline dihydrochloride

• ChemBase ID: 18641
• Molecular Formular: C12H21Cl2N3
• Molecular Mass: 278.22124
• Monoisotopic Mass: 277.11125305
• SMILES: N1(Cc2cc(N)ccc2)CCN(CC1)C.Cl.Cl
• Canonical SMILES: CN1CCN(CC1)Cc1cccc(c1)N.Cl.Cl
• InChI: InChI=1S/C12H19N3.2ClH/c1-14-5-7-15(8-6-14)10-11-3-2-4-12(13)9-11;;/h2-4,9H,5-8,10,13H2,1H3;2*1H
• InChIKey: WSGGACATEPPLEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-methylpiperazin-1-yl)methyl]aniline dihydrochloride
• IUPAC Traditional name: 3-[(4-methylpiperazin-1-yl)methyl]aniline dihydrochloride
• Synonyms: 3-(4-Methyl-piperazin-1-ylmethyl)-phenylamine dihydrochloride

Database IDs

• MDL Number: MFCD08688352
• PubChem SID: 160981948
• PubChem CID: 45075178

CALCULATED PROPERTIES

• Log P: 0.93283623
• Molar Refractivity: 65.3512 cm^3
• Polarizability: 24.868282 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.043025
• LogD (pH = 7.4): -0.30420557

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false