1-[2-amino-5-(4-methylpiperidin-1-yl)phenyl]ethan-1-one

• ChemBase ID: 40387
• Molecular Formular: C14H20N2O
• Molecular Mass: 232.3214
• Monoisotopic Mass: 232.15756327
• SMILES: c1(cc(N2CCC(CC2)C)ccc1N)C(=O)C
• Canonical SMILES: CC1CCN(CC1)c1ccc(c(c1)C(=O)C)N
• InChI: InChI=1S/C14H20N2O/c1-10-5-7-16(8-6-10)12-3-4-14(15)13(9-12)11(2)17/h3-4,9-10H,5-8,15H2,1-2H3
• InChIKey: LOBDGMABMHFSQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-amino-5-(4-methylpiperidin-1-yl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[2-amino-5-(4-methylpiperidin-1-yl)phenyl]ethanone
• Synonyms: 2'-Amino-5'-(4-methylpiperidin-1-yl)acetophenone; 2-Acetyl-4-(4-methylpiperidin-1-yl)aniline; 1-[2-Amino-5-(4-methylpiperidin-1-yl)phenyl]ethan-1-one; 1-[2-Amino-5-(4-methylpiperidino)phenyl]-1-ethanone

Database IDs

• CAS Number: 886361-39-3
• MDL Number: MFCD08276955
• PubChem SID: 162045150
• PubChem CID: 18525976

CALCULATED PROPERTIES

• Acid pKa: 16.25235
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8319464
• LogD (pH = 7.4): 2.571671
• Log P: 2.5973964
• Molar Refractivity: 72.2804 cm^3
• Polarizability: 26.66438 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81 °C; 79-81°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%