3-(piperidin-1-yl)aniline

• ChemBase ID: 77036
• Molecular Formular: C11H16N2
• Molecular Mass: 176.25814
• Monoisotopic Mass: 176.13134852
• SMILES: N1(c2cc(ccc2)N)CCCCC1
• Canonical SMILES: Nc1cccc(c1)N1CCCCC1
• InChI: InChI=1S/C11H16N2/c12-10-5-4-6-11(9-10)13-7-2-1-3-8-13/h4-6,9H,1-3,7-8,12H2
• InChIKey: HHPBFHJCBMETRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(piperidin-1-yl)aniline
• IUPAC Traditional name: 3-(piperidin-1-yl)aniline
• Synonyms: 3-piperidin-1-ylaniline; 3-(piperidin-1-yl)aniline; 3-Piperidin-1-ylaniline 95%

Database IDs

• CAS Number: 27969-75-1
• MDL Number: MFCD00234760
• PubChem SID: 162041935
• PubChem CID: 7127806

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5665958
• LogD (pH = 7.4): 2.089565
• Log P: 2.1027298
• Molar Refractivity: 57.329 cm^3
• Polarizability: 21.104874 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.753

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 95%