3-(piperidin-4-yl)aniline hydrochloride

• ChemBase ID: 800890
• Molecular Formular: C11H17ClN2
• Molecular Mass: 212.71908
• Monoisotopic Mass: 212.10802623
• SMILES: Cl.Nc1cc(ccc1)C1CCNCC1
• Canonical SMILES: Nc1cccc(c1)C1CCNCC1.Cl
• InChI: InChI=1S/C11H16N2.ClH/c12-11-3-1-2-10(8-11)9-4-6-13-7-5-9;/h1-3,8-9,13H,4-7,12H2;1H
• InChIKey: NIEAWKIGQRWSIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(piperidin-4-yl)aniline hydrochloride
• IUPAC Traditional name: 3-(piperidin-4-yl)aniline hydrochloride
• Synonyms: 3-Piperidin-4-yl-phenylamine hydrochloride

Database IDs

• CAS Number: 721958-70-9

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.0260124
• LogD (pH = 7.4): -1.3234956
• Log P: 1.2493848
• Molar Refractivity: 56.1794 cm^3
• Polarizability: 21.42442 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%