4-(4-methylpiperidin-1-yl)aniline

• ChemBase ID: 30400
• Molecular Formular: C12H18N2
• Molecular Mass: 190.28472
• Monoisotopic Mass: 190.14699859
• SMILES: N1(c2ccc(N)cc2)CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)c1ccc(cc1)N
• InChI: InChI=1S/C12H18N2/c1-10-6-8-14(9-7-10)12-4-2-11(13)3-5-12/h2-5,10H,6-9,13H2,1H3
• InChIKey: UZQJQJNKYMSTCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 454482-12-3
• MDL Number: MFCD01788290
• PubChem SID: 160993707
• PubChem CID: 605442

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6914986
• LogD (pH = 7.4): 2.1724465
• Log P: 2.389749
• Molar Refractivity: 61.8776 cm^3
• Polarizability: 22.949396 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