4-amino-N-ethylpiperidine-1-carboxamide hydrochloride

• ChemBase ID: 55068
• Molecular Formular: C8H18ClN3O
• Molecular Mass: 207.70102
• Monoisotopic Mass: 207.11383989
• SMILES: N1(C(=O)NCC)CCC(CC1)N.Cl
• Canonical SMILES: CCNC(=O)N1CCC(CC1)N.Cl
• InChI: InChI=1S/C8H17N3O.ClH/c1-2-10-8(12)11-5-3-7(9)4-6-11;/h7H,2-6,9H2,1H3,(H,10,12);1H
• InChIKey: RWOPCVUICHJAOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-ethylpiperidine-1-carboxamide hydrochloride
• IUPAC Traditional name: 4-amino-N-ethylpiperidine-1-carboxamide hydrochloride
• Synonyms: 4-Amino-N-ethylpiperidine-1-carboxamide hydrochloride

Database IDs

• CAS Number: 675112-80-8
• MDL Number: MFCD17014406
• PubChem SID: 162059831
• PubChem CID: 46785843

CALCULATED PROPERTIES

• Acid pKa: 15.779456
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -4.142645
• LogD (pH = 7.4): -3.5736768
• Log P: -1.1248199
• Molar Refractivity: 47.9631 cm^3
• Polarizability: 18.61435 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false