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

• ChemBase ID: 47867
• Molecular Formular: C12H18N2
• Molecular Mass: 190.28472
• Monoisotopic Mass: 190.14699859
• SMILES: N1(c2cc(c(cc2)N)C)CCCCC1
• Canonical SMILES: Nc1ccc(cc1C)N1CCCCC1
• InChI: InChI=1S/C12H18N2/c1-10-9-11(5-6-12(10)13)14-7-3-2-4-8-14/h5-6,9H,2-4,7-8,13H2,1H3
• InChIKey: TWPRYUNMILQJSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-(piperidin-1-yl)aniline
• IUPAC Traditional name: 2-methyl-4-(piperidin-1-yl)aniline
• Synonyms: 2-Methyl-4-(1-piperidinyl)aniline

Database IDs

• CAS Number: 73164-32-6
• MDL Number: MFCD11848959
• PubChem SID: 162052630
• PubChem CID: 350953

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7492847
• LogD (pH = 7.4): 2.3194683
• Log P: 2.6161513
• Molar Refractivity: 62.3702 cm^3
• Polarizability: 22.86965 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