4-(2-methylpiperidine-1-carbonyl)aniline

• ChemBase ID: 30380
• Molecular Formular: C13H18N2O
• Molecular Mass: 218.29482
• Monoisotopic Mass: 218.14191321
• SMILES: N1(C(=O)c2ccc(N)cc2)C(C)CCCC1
• Canonical SMILES: Nc1ccc(cc1)C(=O)N1CCCCC1C
• InChI: InChI=1S/C13H18N2O/c1-10-4-2-3-9-15(10)13(16)11-5-7-12(14)8-6-11/h5-8,10H,2-4,9,14H2,1H3
• InChIKey: IBXPEPBLFYRMOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methylpiperidine-1-carbonyl)aniline
• IUPAC Traditional name: 4-(2-methylpiperidine-1-carbonyl)aniline
• Synonyms: 4-[(2-methylpiperidin-1-yl)carbonyl]aniline; (4-Amino-phenyl)-(2-methyl-piperidin-1-yl)-methanone

Database IDs

• CAS Number: 436095-31-7
• MDL Number: MFCD01332420
• PubChem SID: 160993687
• PubChem CID: 2971978

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.705573
• LogD (pH = 7.4): 1.7092069
• Log P: 1.7092534
• Molar Refractivity: 66.191 cm^3
• Polarizability: 24.617994 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.602

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%