4-(3-methylpiperidine-1-carbonyl)aniline

• ChemBase ID: 14622
• Molecular Formular: C13H18N2O
• Molecular Mass: 218.29482
• Monoisotopic Mass: 218.14191321
• SMILES: N1(C(=O)c2ccc(cc2)N)CC(CCC1)C
• Canonical SMILES: CC1CCCN(C1)C(=O)c1ccc(cc1)N
• InChI: InChI=1S/C13H18N2O/c1-10-3-2-8-15(9-10)13(16)11-4-6-12(14)7-5-11/h4-7,10H,2-3,8-9,14H2,1H3
• InChIKey: PNJJYGKJDHDGOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-methylpiperidine-1-carbonyl)aniline
• IUPAC Traditional name: 4-(3-methylpiperidine-1-carbonyl)aniline
• Synonyms: 4-[(3-methyl-1-piperidinyl)carbonyl]aniline; (4-Amino-phenyl)-(3-methyl-piperidin-1-yl)-methanone

Database IDs

• CAS Number: 79868-21-6
• MDL Number: MFCD04035366
• PubChem SID: 160977929
• PubChem CID: 3197647

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6539428
• LogD (pH = 7.4): 1.6576043
• Log P: 1.6576513
• Molar Refractivity: 66.2438 cm^3
• Polarizability: 24.618023 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false