1-[4-(cyclopropylamino)piperidin-1-yl]ethan-1-one

• ChemBase ID: 10233
• Molecular Formular: C10H18N2O
• Molecular Mass: 182.26272
• Monoisotopic Mass: 182.14191321
• SMILES: N1(C(=O)C)CCC(NC2CC2)CC1
• Canonical SMILES: CC(=O)N1CCC(CC1)NC1CC1
• InChI: InChI=1S/C10H18N2O/c1-8(13)12-6-4-10(5-7-12)11-9-2-3-9/h9-11H,2-7H2,1H3
• InChIKey: KWLJTPCIXGQHSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(cyclopropylamino)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 1-[4-(cyclopropylamino)piperidin-1-yl]ethanone
• Synonyms: 1-Acetyl-4-(cyclopropylamino)piperidine; 1-Acetyl-4-cyclopropylaminopiperidine

Database IDs

• CAS Number: 387358-46-5
• MDL Number: MFCD01941331
• PubChem SID: 160973540
• PubChem CID: 2735241

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.6985598
• LogD (pH = 7.4): -3.0944963
• Log P: -0.47361347
• Molar Refractivity: 51.6269 cm^3
• Polarizability: 20.424976 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 130°C/0.11mm; 130°C/0.15mm

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false