1-(3-aminopiperidin-1-yl)-2-methylpropan-1-one

• ChemBase ID: 34268
• Molecular Formular: C9H18N2O
• Molecular Mass: 170.25202
• Monoisotopic Mass: 170.14191321
• SMILES: N1(C(=O)C(C)C)CC(N)CCC1
• Canonical SMILES: NC1CCCN(C1)C(=O)C(C)C
• InChI: InChI=1S/C9H18N2O/c1-7(2)9(12)11-5-3-4-8(10)6-11/h7-8H,3-6,10H2,1-2H3
• InChIKey: TVKJZIJEHHMBTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-aminopiperidin-1-yl)-2-methylpropan-1-one
• IUPAC Traditional name: 1-(3-aminopiperidin-1-yl)-2-methylpropan-1-one
• Synonyms: 1-Isobutyrylpiperidin-3-amine; 1-isobutyryl-3-piperidinamine

Database IDs

• CAS Number: 1060817-46-0
• MDL Number: MFCD11053965
• PubChem SID: 160997575
• PubChem CID: 25219452

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.6502795
• LogD (pH = 7.4): -1.6489615
• Log P: 0.32916665
• Molar Refractivity: 48.6217 cm^3
• Polarizability: 19.311396 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false