1-(4-amino-3-methylpiperidin-1-yl)propan-1-one

• ChemBase ID: 284492
• Molecular Formular: C9H18N2O
• Molecular Mass: 170.25202
• Monoisotopic Mass: 170.14191321
• SMILES: N1(C(=O)CC)CC(C(CC1)N)C
• Canonical SMILES: CCC(=O)N1CCC(C(C1)C)N
• InChI: InChI=1S/C9H18N2O/c1-3-9(12)11-5-4-8(10)7(2)6-11/h7-8H,3-6,10H2,1-2H3
• InChIKey: FTXFVAJXLNRRQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-amino-3-methylpiperidin-1-yl)propan-1-one
• IUPAC Traditional name: 1-(4-amino-3-methylpiperidin-1-yl)propan-1-one
• Synonyms: 1-(4-amino-3-methylpiperidin-1-yl)propan-1-one

Database IDs

• MDL Number: MFCD22370005
• PubChem SID: 180670023
• PubChem CID: 71758335

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.211242
• LogD (pH = 7.4): -2.674287
• Log P: -0.191899
• Molar Refractivity: 48.6844 cm^3
• Polarizability: 19.311396 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.958

Product Information

• Purity: 95%