1-{4-[2-(aminomethyl)phenyl]piperazin-1-yl}ethan-1-one

• ChemBase ID: 267802
• Molecular Formular: C13H19N3O
• Molecular Mass: 233.30946
• Monoisotopic Mass: 233.15281224
• SMILES: N1(C(=O)C)CCN(c2c(CN)cccc2)CC1
• Canonical SMILES: NCc1ccccc1N1CCN(CC1)C(=O)C
• InChI: InChI=1S/C13H19N3O/c1-11(17)15-6-8-16(9-7-15)13-5-3-2-4-12(13)10-14/h2-5H,6-10,14H2,1H3
• InChIKey: KNAGOYWMCNXQJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[2-(aminomethyl)phenyl]piperazin-1-yl}ethan-1-one
• IUPAC Traditional name: 1-{4-[2-(aminomethyl)phenyl]piperazin-1-yl}ethanone
• Synonyms: 1-{4-[2-(aminomethyl)phenyl]piperazin-1-yl}ethan-1-one

Database IDs

• MDL Number: MFCD11155609
• PubChem SID: 164323712
• PubChem CID: 23570254

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.6420605
• LogD (pH = 7.4): -1.3821244
• Log P: 0.28107202
• Molar Refractivity: 69.2813 cm^3
• Polarizability: 26.360422 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%