4-methyl-3-(piperidin-1-yl)aniline

• ChemBase ID: 17440
• Molecular Formular: C12H18N2
• Molecular Mass: 190.28472
• Monoisotopic Mass: 190.14699859
• SMILES: c1(N2CCCCC2)c(ccc(c1)N)C
• Canonical SMILES: Cc1ccc(cc1N1CCCCC1)N
• InChI: InChI=1S/C12H18N2/c1-10-5-6-11(13)9-12(10)14-7-3-2-4-8-14/h5-6,9H,2-4,7-8,13H2,1H3
• InChIKey: YMIBOSKQMQQTBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-3-(piperidin-1-yl)aniline
• IUPAC Traditional name: 4-methyl-3-(piperidin-1-yl)aniline
• Synonyms: 4-Methyl-3-piperidin-1-yl-phenylamine

Database IDs

• CAS Number: 882626-96-2
• MDL Number: MFCD07186476
• PubChem SID: 160980747
• PubChem CID: 3161906

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9792652
• LogD (pH = 7.4): 2.598204
• Log P: 2.6161513
• Molar Refractivity: 62.3702 cm^3
• Polarizability: 22.87031 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false