N-(5-amino-2-methylphenyl)-2-(piperidin-1-yl)acetamide

• ChemBase ID: 16666
• Molecular Formular: C14H21N3O
• Molecular Mass: 247.33604
• Monoisotopic Mass: 247.16846231
• SMILES: c1(c(ccc(c1)N)C)NC(=O)CN1CCCCC1
• Canonical SMILES: O=C(Nc1cc(N)ccc1C)CN1CCCCC1
• InChI: InChI=1S/C14H21N3O/c1-11-5-6-12(15)9-13(11)16-14(18)10-17-7-3-2-4-8-17/h5-6,9H,2-4,7-8,10,15H2,1H3,(H,16,18)
• InChIKey: IQWGRCZHOQKEGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-amino-2-methylphenyl)-2-(piperidin-1-yl)acetamide
• IUPAC Traditional name: N-(5-amino-2-methylphenyl)-2-(piperidin-1-yl)acetamide
• Synonyms: N-(5-amino-2-methylphenyl)-2-(piperidin-1-yl)acetamide; N-(5-Amino-2-methyl-phenyl)-2-piperidin-1-yl-acetamide

Database IDs

• MDL Number: MFCD03117507
• PubChem SID: 160979973
• PubChem CID: 859680

CALCULATED PROPERTIES

• Acid pKa: 13.531876
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.2033757
• LogD (pH = 7.4): 1.3722858
• Log P: 1.6373162
• Molar Refractivity: 76.2336 cm^3
• Polarizability: 28.118017 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108 - 110°C
• Hydrophobicity(logP): 1.128

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%