1-[3-(aminomethyl)piperidin-1-yl]-2-methylpropan-1-one

• ChemBase ID: 307144
• Molecular Formular: C10H20N2O
• Molecular Mass: 184.2786
• Monoisotopic Mass: 184.15756327
• SMILES: N1(C(=O)C(C)C)CC(CN)CCC1
• Canonical SMILES: NCC1CCCN(C1)C(=O)C(C)C
• InChI: InChI=1S/C10H20N2O/c1-8(2)10(13)12-5-3-4-9(6-11)7-12/h8-9H,3-7,11H2,1-2H3
• InChIKey: ZKCIECGBLAHYON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(aminomethyl)piperidin-1-yl]-2-methylpropan-1-one
• IUPAC Traditional name: 1-[3-(aminomethyl)piperidin-1-yl]-2-methylpropan-1-one
• Synonyms: 1-(1-isobutyrylpiperidin-3-yl)methanamine

Database IDs

• CAS Number: 936940-10-2
• MDL Number: MFCD09055296

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.635389
• LogD (pH = 7.4): -1.9221889
• Log P: 0.3739212
• Molar Refractivity: 53.5617 cm^3
• Polarizability: 21.152966 Å^3
• Polar Surface Area: 46.33 Å^2