4-amino-N-[2-(piperidin-1-yl)ethyl]benzamide

• ChemBase ID: 41721
• Molecular Formular: C14H21N3O
• Molecular Mass: 247.33604
• Monoisotopic Mass: 247.16846231
• SMILES: C(=O)(c1ccc(N)cc1)NCCN1CCCCC1
• Canonical SMILES: O=C(c1ccc(cc1)N)NCCN1CCCCC1
• InChI: InChI=1S/C14H21N3O/c15-13-6-4-12(5-7-13)14(18)16-8-11-17-9-2-1-3-10-17/h4-7H,1-3,8-11,15H2,(H,16,18)
• InChIKey: CXNIVSBILMGSCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-[2-(piperidin-1-yl)ethyl]benzamide
• IUPAC Traditional name: 4-amino-N-[2-(piperidin-1-yl)ethyl]benzamide
• Synonyms: 4-Amino-N-(2-piperidinoethyl)benzenecarboxamide

Database IDs

• CAS Number: 51-08-1
• MDL Number: MFCD06808529
• PubChem SID: 162046484
• PubChem CID: 36995422

CALCULATED PROPERTIES

• Acid pKa: 15.7515745
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.6301899
• LogD (pH = 7.4): 0.14383619
• Log P: 1.0876468
• Molar Refractivity: 74.8946 cm^3
• Polarizability: 27.987242 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 120 °C; 118-120°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%