4-(2-methylpiperidin-1-yl)aniline

• ChemBase ID: 30976
• Molecular Formular: C12H18N2
• Molecular Mass: 190.28472
• Monoisotopic Mass: 190.14699859
• SMILES: N1(c2ccc(N)cc2)C(C)CCCC1
• Canonical SMILES: Nc1ccc(cc1)N1CCCCC1C
• InChI: InChI=1S/C12H18N2/c1-10-4-2-3-9-14(10)12-7-5-11(13)6-8-12/h5-8,10H,2-4,9,13H2,1H3
• InChIKey: SBFZFFUJVDOEGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04970969
• PubChem SID: 160994283
• PubChem CID: 3159809

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7826407
• LogD (pH = 7.4): 2.285454
• Log P: 2.519305
• Molar Refractivity: 61.7478 cm^3
• Polarizability: 22.949253 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