1-(2-nitrophenyl)piperidin-4-amine hydrochloride

• ChemBase ID: 55251
• Molecular Formular: C11H16ClN3O2
• Molecular Mass: 257.71664
• Monoisotopic Mass: 257.09310445
• SMILES: [N+](=O)(c1c(N2CCC(CC2)N)cccc1)[O-].Cl
• Canonical SMILES: NC1CCN(CC1)c1ccccc1[N+](=O)[O-].Cl
• InChI: InChI=1S/C11H15N3O2.ClH/c12-9-5-7-13(8-6-9)10-3-1-2-4-11(10)14(15)16;/h1-4,9H,5-8,12H2;1H
• InChIKey: WKXGCQCWMCCFNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-nitrophenyl)piperidin-4-amine hydrochloride
• IUPAC Traditional name: 1-(2-nitrophenyl)piperidin-4-amine hydrochloride
• Synonyms: 1-(2-Nitrophenyl)piperidin-4-amine hydrochloride

Database IDs

• MDL Number: MFCD13461787
• PubChem SID: 162060014
• PubChem CID: 53255922

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7870247
• LogD (pH = 7.4): -1.2528332
• Log P: 1.2324517
• Molar Refractivity: 63.1931 cm^3
• Polarizability: 23.340128 Å^3
• Polar Surface Area: 75.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false