N-(3-aminophenyl)-3-(piperidin-1-yl)propanamide

• ChemBase ID: 272515
• Molecular Formular: C14H21N3O
• Molecular Mass: 247.33604
• Monoisotopic Mass: 247.16846231
• SMILES: C(=O)(CCN1CCCCC1)Nc1cc(N)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)N)CCN1CCCCC1
• InChI: InChI=1S/C14H21N3O/c15-12-5-4-6-13(11-12)16-14(18)7-10-17-8-2-1-3-9-17/h4-6,11H,1-3,7-10,15H2,(H,16,18)
• InChIKey: DOVYRZFUCYXRGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-aminophenyl)-3-(piperidin-1-yl)propanamide
• IUPAC Traditional name: N-(3-aminophenyl)-3-(piperidin-1-yl)propanamide
• Synonyms: N-(3-aminophenyl)-3-(piperidin-1-yl)propanamide

Database IDs

• MDL Number: MFCD09729632
• PubChem SID: 164328425
• PubChem CID: 16782927

CALCULATED PROPERTIES

• Molar Refractivity: 75.8918 cm^3
• Polarizability: 28.196344 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.067843
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.9959182
• LogD (pH = 7.4): -0.60637134
• Log P: 1.3609076

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.474

Product Information

• Purity: 95%