1-(4-methylbenzoyl)piperidin-4-amine

• ChemBase ID: 268892
• Molecular Formular: C13H18N2O
• Molecular Mass: 218.29482
• Monoisotopic Mass: 218.14191321
• SMILES: C(=O)(N1CCC(CC1)N)c1ccc(cc1)C
• Canonical SMILES: NC1CCN(CC1)C(=O)c1ccc(cc1)C
• InChI: InChI=1S/C13H18N2O/c1-10-2-4-11(5-3-10)13(16)15-8-6-12(14)7-9-15/h2-5,12H,6-9,14H2,1H3
• InChIKey: PPWKONJBHSZRBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylbenzoyl)piperidin-4-amine
• IUPAC Traditional name: 1-(4-methylbenzoyl)piperidin-4-amine
• Synonyms: 1-[(4-methylphenyl)carbonyl]piperidin-4-amine; 1-(4-methylbenzoyl)-4-piperidinamine

Database IDs

• CAS Number: 1158307-50-6
• MDL Number: MFCD09046386
• PubChem SID: 164324802
• PubChem CID: 16774015

CALCULATED PROPERTIES

• Molar Refractivity: 65.3528 cm^3
• Polarizability: 24.930298 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.021989
• LogD (pH = 7.4): -1.4530472
• Log P: 0.99583745

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.312

Product Information

• Purity: 95%