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

• ChemBase ID: 263373
• Molecular Formular: C12H19N3
• Molecular Mass: 205.29936
• Monoisotopic Mass: 205.15789762
• SMILES: N1(Cc2cc(N)ccc2)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)Cc1cccc(c1)N
• InChI: InChI=1S/C12H19N3/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
• InChIKey: ZGPHZHCPWKOKDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-methylpiperazin-1-yl)methyl]aniline
• IUPAC Traditional name: 3-[(4-methylpiperazin-1-yl)methyl]aniline
• Synonyms: 3-[(4-methylpiperazin-1-yl)methyl]aniline; 3-(4-METHYL-PIPERAZIN-1-YLMETHYL)-ANILINE

Database IDs

• CAS Number: 198281-55-9
• MDL Number: MFCD06804545
• PubChem SID: 164319283
• PubChem CID: 6484186

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.043025
• LogD (pH = 7.4): -0.30420557
• 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

PROPERTIES

Physical Property

• Melting Point: 78 - 80°C
• Hydrophobicity(logP): 1.223

Product Information

• Purity: 95%; 98%