1-(4-aminopiperidin-1-yl)-3-methylbutan-1-one

• ChemBase ID: 34253
• Molecular Formular: C10H20N2O
• Molecular Mass: 184.2786
• Monoisotopic Mass: 184.15756327
• SMILES: N1(C(=O)CC(C)C)CCC(CC1)N
• Canonical SMILES: CC(CC(=O)N1CCC(CC1)N)C
• InChI: InChI=1S/C10H20N2O/c1-8(2)7-10(13)12-5-3-9(11)4-6-12/h8-9H,3-7,11H2,1-2H3
• InChIKey: ZAFPTTKRKHUWPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-aminopiperidin-1-yl)-3-methylbutan-1-one
• IUPAC Traditional name: 1-(4-aminopiperidin-1-yl)-3-methylbutan-1-one
• Synonyms: 1-(3-Methylbutanoyl)piperidin-4-amine; 1-(3-methylbutanoyl)-4-piperidinamine; 1-(4-aminopiperidin-1-yl)-3-methylbutan-1-one

Database IDs

• CAS Number: 902836-42-4
• MDL Number: MFCD08061058
• PubChem SID: 160997560
• PubChem CID: 16774342

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.9574618
• LogD (pH = 7.4): -2.3885279
• Log P: 0.060365207
• Molar Refractivity: 53.4176 cm^3
• Polarizability: 21.152966 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.549

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%