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

• ChemBase ID: 68038
• Molecular Formular: C12H18N2
• Molecular Mass: 190.28472
• Monoisotopic Mass: 190.14699859
• SMILES: Nc1ccc(cc1)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)c1ccc(cc1)N
• InChI: InChI=1S/C12H18N2/c1-14-8-6-11(7-9-14)10-2-4-12(13)5-3-10/h2-5,11H,6-9,13H2,1H3
• InChIKey: BNYVBWBKNDWCQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-methylpiperidin-4-yl)aniline
• IUPAC Traditional name: 4-(1-methylpiperidin-4-yl)aniline
• Synonyms: 4-(1-Methylpiperidin-4-yl)aniline; 4-(1-METHYL-PIPERIDIN-4-YL)-ANILINE

Database IDs

• CAS Number: 454482-12-3
• MDL Number: MFCD01788290
• PubChem SID: 162033770
• PubChem CID: 21959529

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7134185
• LogD (pH = 7.4): -0.22042519
• Log P: 1.6324327
• Molar Refractivity: 61.4741 cm^3
• Polarizability: 23.27011 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

Product Information

• Purity: 95+%; 98%