1-[4-(4-methylpiperazin-1-yl)phenyl]ethan-1-amine

• ChemBase ID: 262257
• Molecular Formular: C13H21N3
• Molecular Mass: 219.32594
• Monoisotopic Mass: 219.17354769
• SMILES: N1(c2ccc(cc2)C(N)C)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1ccc(cc1)C(N)C
• InChI: InChI=1S/C13H21N3/c1-11(14)12-3-5-13(6-4-12)16-9-7-15(2)8-10-16/h3-6,11H,7-10,14H2,1-2H3
• InChIKey: UAQCYCNMBPCKBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(4-methylpiperazin-1-yl)phenyl]ethan-1-amine
• IUPAC Traditional name: 1-[4-(4-methylpiperazin-1-yl)phenyl]ethanamine
• Synonyms: 1-[4-(4-methylpiperazin-1-yl)phenyl]ethan-1-amine

Database IDs

• MDL Number: MFCD04970997
• PubChem SID: 164318167
• PubChem CID: 4912826

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.9214628
• LogD (pH = 7.4): -1.505763
• Log P: 1.4707527
• Molar Refractivity: 69.4289 cm^3
• Polarizability: 26.71229 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.301

Product Information

• Purity: 95%