(2E)-1-(4-aminopiperidin-1-yl)-3-phenylprop-2-en-1-one hydrochloride

• ChemBase ID: 55278
• Molecular Formular: C14H19ClN2O
• Molecular Mass: 266.76646
• Monoisotopic Mass: 266.11859092
• SMILES: N1(C(=O)/C=C/c2ccccc2)CCC(CC1)N.Cl
• Canonical SMILES: NC1CCN(CC1)C(=O)/C=C/c1ccccc1.Cl
• InChI: InChI=1S/C14H18N2O.ClH/c15-13-8-10-16(11-9-13)14(17)7-6-12-4-2-1-3-5-12;/h1-7,13H,8-11,15H2;1H/b7-6+
• InChIKey: IWLOJZHNYGRFHJ-UHDJGPCESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-(4-aminopiperidin-1-yl)-3-phenylprop-2-en-1-one hydrochloride
• IUPAC Traditional name: (2E)-1-(4-aminopiperidin-1-yl)-3-phenylprop-2-en-1-one hydrochloride
• Synonyms: 1-[(2E)-3-Phenylprop-2-enoyl]piperidin-4-amine hydrochloride

Database IDs

• MDL Number: MFCD13857394
• PubChem SID: 162060041
• PubChem CID: 56773535

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.0302608
• LogD (pH = 7.4): -1.4612125
• Log P: 0.9876736
• Molar Refractivity: 70.0573 cm^3
• Polarizability: 26.911348 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false