5-methyl-2-(piperidin-1-yl)aniline

• ChemBase ID: 47685
• Molecular Formular: C12H18N2
• Molecular Mass: 190.28472
• Monoisotopic Mass: 190.14699859
• SMILES: c1(N2CCCCC2)c(cc(cc1)C)N
• Canonical SMILES: Cc1ccc(c(c1)N)N1CCCCC1
• InChI: InChI=1S/C12H18N2/c1-10-5-6-12(11(13)9-10)14-7-3-2-4-8-14/h5-6,9H,2-4,7-8,13H2,1H3
• InChIKey: SILRIKUXTCVQEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2-(piperidin-1-yl)aniline
• IUPAC Traditional name: 5-methyl-2-(piperidin-1-yl)aniline
• Synonyms: 5-Methyl-2-(1-piperidinyl)aniline

Database IDs

• CAS Number: 91907-40-3
• MDL Number: MFCD08691832
• PubChem SID: 162052448
• PubChem CID: 17605649

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.244042
• LogD (pH = 7.4): 2.6087909
• Log P: 2.6161513
• Molar Refractivity: 62.3702 cm^3
• Polarizability: 22.870419 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