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

• ChemBase ID: 47820
• Molecular Formular: C12H19N3
• Molecular Mass: 205.29936
• Monoisotopic Mass: 205.15789762
• SMILES: N1(c2c(cc(cc2)N)C)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1ccc(cc1C)N
• InChI: InChI=1S/C12H19N3/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
• InChIKey: VVMXAXVHQDIGRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 681004-50-2
• MDL Number: MFCD08444067
• PubChem SID: 162052583
• PubChem CID: 9115261

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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false