4-[2-amino-1-(4-methylpiperazin-1-yl)ethyl]-N,N-dimethylaniline

• ChemBase ID: 118316
• Molecular Formular: C15H26N4
• Molecular Mass: 262.39374
• Monoisotopic Mass: 262.21574685
• SMILES: N1(C(c2ccc(N(C)C)cc2)CN)CCN(CC1)C
• Canonical SMILES: NCC(c1ccc(cc1)N(C)C)N1CCN(CC1)C
• InChI: InChI=1S/C15H26N4/c1-17(2)14-6-4-13(5-7-14)15(12-16)19-10-8-18(3)9-11-19/h4-7,15H,8-12,16H2,1-3H3
• InChIKey: QVQJYPNCDDBHAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-amino-1-(4-methylpiperazin-1-yl)ethyl]-N,N-dimethylaniline
• IUPAC Traditional name: 4-[2-amino-1-(4-methylpiperazin-1-yl)ethyl]-N,N-dimethylaniline
• Synonyms: {4-[2-amino-1-(4-methylpiperazin-1-yl)ethyl]phenyl}dimethylamine

Database IDs

• MDL Number: MFCD09734388
• PubChem SID: 162090056
• PubChem CID: 16787629

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.2795234
• LogD (pH = 7.4): -1.1951859
• Log P: 1.1325893
• Molar Refractivity: 82.6994 cm^3
• Polarizability: 31.925392 Å^3
• Polar Surface Area: 35.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.6

Product Information

• Purity: 95+%