1-{4-[4-(aminomethyl)phenyl]piperazin-1-yl}ethan-1-one

• ChemBase ID: 235695
• Molecular Formular: C13H19N3O
• Molecular Mass: 233.30946
• Monoisotopic Mass: 233.15281224
• SMILES: N1(C(=O)C)CCN(c2ccc(cc2)CN)CC1
• Canonical SMILES: NCc1ccc(cc1)N1CCN(CC1)C(=O)C
• InChI: InChI=1S/C13H19N3O/c1-11(17)15-6-8-16(9-7-15)13-4-2-12(10-14)3-5-13/h2-5H,6-10,14H2,1H3
• InChIKey: LIDWNGSETOOUBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11135267
• PubChem SID: 164291605
• PubChem CID: 28273048

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.7195063
• LogD (pH = 7.4): -1.8821495
• Log P: 0.28107202
• Molar Refractivity: 69.2813 cm^3
• Polarizability: 26.360144 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.131

Product Information

• Purity: 95%