1-{4-[(4-aminophenyl)methyl]piperazin-1-yl}ethan-1-one

• ChemBase ID: 245819
• Molecular Formular: C13H19N3O
• Molecular Mass: 233.30946
• Monoisotopic Mass: 233.15281224
• SMILES: N1(C(=O)C)CCN(Cc2ccc(N)cc2)CC1
• Canonical SMILES: CC(=O)N1CCN(CC1)Cc1ccc(cc1)N
• InChI: InChI=1S/C13H19N3O/c1-11(17)16-8-6-15(7-9-16)10-12-2-4-13(14)5-3-12/h2-5H,6-10,14H2,1H3
• InChIKey: KSSBFJYMUTXPHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(4-aminophenyl)methyl]piperazin-1-yl}ethan-1-one
• IUPAC Traditional name: 1-{4-[(4-aminophenyl)methyl]piperazin-1-yl}ethanone
• Synonyms: 1-{4-[(4-aminophenyl)methyl]piperazin-1-yl}ethan-1-one

Database IDs

• MDL Number: MFCD09737041
• PubChem SID: 164301729
• PubChem CID: 16790256

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5464925
• LogD (pH = 7.4): -0.052655008
• Log P: 0.15973054
• Molar Refractivity: 69.6224 cm^3
• Polarizability: 26.361979 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.243

Product Information

• Purity: 95%