3-[2-(4-methylpiperazin-1-yl)ethyl]aniline

• ChemBase ID: 246243
• Molecular Formular: C13H21N3
• Molecular Mass: 219.32594
• Monoisotopic Mass: 219.17354769
• SMILES: N1(CCc2cc(N)ccc2)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)CCc1cccc(c1)N
• InChI: InChI=1S/C13H21N3/c1-15-7-9-16(10-8-15)6-5-12-3-2-4-13(14)11-12/h2-4,11H,5-10,14H2,1H3
• InChIKey: BUKDRFCAGJUZMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(4-methylpiperazin-1-yl)ethyl]aniline
• IUPAC Traditional name: 3-[2-(4-methylpiperazin-1-yl)ethyl]aniline
• Synonyms: 3-[2-(4-methylpiperazin-1-yl)ethyl]aniline

Database IDs

• MDL Number: MFCD10021281
• PubChem SID: 164302153
• PubChem CID: 28720897

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8129594
• LogD (pH = 7.4): -0.0745808
• Log P: 1.2214974
• Molar Refractivity: 70.1062 cm^3
• Polarizability: 26.637594 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.108

Product Information

• Purity: 95%