1-(2-aminoethyl)piperidine-3-carboxamide

• ChemBase ID: 136458
• Molecular Formular: C8H17N3O
• Molecular Mass: 171.24008
• Monoisotopic Mass: 171.13716218
• SMILES: C1CC(CN(C1)CCN)C(=O)N
• Canonical SMILES: NCCN1CCCC(C1)C(=O)N
• InChI: InChI=1S/C8H17N3O/c9-3-5-11-4-1-2-7(6-11)8(10)12/h7H,1-6,9H2,(H2,10,12)
• InChIKey: QYHIPQYZJBJCQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoethyl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-(2-aminoethyl)piperidine-3-carboxamide
• Synonyms: 1-(2-Aminoethyl)piperidine-3-carboxamide; 1-(2-aminoethyl)piperidine-3-carboxamide

Database IDs

• CAS Number: 936940-70-4
• MDL Number: MFCD09055289
• PubChem SID: 162230728
• PubChem CID: 16793678

CALCULATED PROPERTIES

• Acid pKa: 16.732464
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -5.812216
• LogD (pH = 7.4): -3.530202
• Log P: -1.1847389
• Molar Refractivity: 47.988 cm^3
• Polarizability: 18.999018 Å^3
• Polar Surface Area: 72.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C8H17N3O

DETAILS

Sigma Aldrich - CBR01096

Analysis Note
may contain trace amounts of dioxane and/or water
Other Notes
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Legal Information
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