2-(3-methylpiperidine-1-carbonyl)aniline

• ChemBase ID: 279628
• Molecular Formular: C13H18N2O
• Molecular Mass: 218.29482
• Monoisotopic Mass: 218.14191321
• SMILES: C(=O)(N1CC(CCC1)C)c1c(N)cccc1
• Canonical SMILES: CC1CCCN(C1)C(=O)c1ccccc1N
• InChI: InChI=1S/C13H18N2O/c1-10-5-4-8-15(9-10)13(16)11-6-2-3-7-12(11)14/h2-3,6-7,10H,4-5,8-9,14H2,1H3
• InChIKey: PXFWRLYTTJEUOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methylpiperidine-1-carbonyl)aniline
• IUPAC Traditional name: 2-(3-methylpiperidine-1-carbonyl)aniline
• Synonyms: 2-[(3-methylpiperidin-1-yl)carbonyl]aniline

Database IDs

• MDL Number: MFCD08361907
• PubChem SID: 164335538
• PubChem CID: 16228117

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3066413
• LogD (pH = 7.4): 2.3076384
• Log P: 2.3076513
• Molar Refractivity: 66.2438 cm^3
• Polarizability: 24.619947 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

Product Information

• Purity: 95%