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

• ChemBase ID: 243350
• Molecular Formular: C11H19Cl2N3
• Molecular Mass: 264.19466
• Monoisotopic Mass: 263.09560298
• SMILES: N1(c2ccc(N)cc2)CCN(CC1)C.Cl.Cl
• Canonical SMILES: CN1CCN(CC1)c1ccc(cc1)N.Cl.Cl
• InChI: InChI=1S/C11H17N3.2ClH/c1-13-6-8-14(9-7-13)11-4-2-10(12)3-5-11;;/h2-5H,6-9,12H2,1H3;2*1H
• InChIKey: FKSBOPHQYYZQCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methylpiperazin-1-yl)aniline dihydrochloride
• IUPAC Traditional name: 4-(4-methylpiperazin-1-yl)aniline dihydrochloride
• Synonyms: 4-(4-methylpiperazin-1-yl)aniline dihydrochloride

Database IDs

• CAS Number: 16153-81-4
• MDL Number: MFCD08447177
• PubChem SID: 164299260
• PubChem CID: 19863431

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7634221
• LogD (pH = 7.4): 0.36807135
• Log P: 1.0994833
• Molar Refractivity: 61.2371 cm^3
• Polarizability: 22.625366 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65 - 67°C
• Hydrophobicity(logP): 0.3

Product Information

• Purity: 95%
• Salt Data: 2HCl