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

• ChemBase ID: 251817
• Molecular Formular: C12H21Cl2N3
• Molecular Mass: 278.22124
• Monoisotopic Mass: 277.11125305
• SMILES: N1(c2c(cc(cc2)N)C)CCN(CC1)C.Cl.Cl
• Canonical SMILES: CN1CCN(CC1)c1ccc(cc1C)N.Cl.Cl
• InChI: InChI=1S/C12H19N3.2ClH/c1-10-9-11(13)3-4-12(10)15-7-5-14(2)6-8-15;;/h3-4,9H,5-8,13H2,1-2H3;2*1H
• InChIKey: AVLOESLHJWDSDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-4-(4-methylpiperazin-1-yl)aniline dihydrochloride
• IUPAC Traditional name: 3-methyl-4-(4-methylpiperazin-1-yl)aniline dihydrochloride
• Synonyms: 3-methyl-4-(4-methylpiperazin-1-yl)aniline dihydrochloride

Database IDs

• CAS Number: 1177349-04-0
• MDL Number: MFCD07850242
• PubChem SID: 164307727
• PubChem CID: 16289479

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2975792
• LogD (pH = 7.4): 0.9522019
• Log P: 1.6129047
• Molar Refractivity: 66.2783 cm^3
• Polarizability: 24.391642 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): 0.799

Product Information

• Purity: 95%; 95+%
• Salt Data: 2HCl