2-[4-(aminomethyl)piperidin-1-yl]-N-tert-butylacetamide

• ChemBase ID: 235505
• Molecular Formular: C12H25N3O
• Molecular Mass: 227.3464
• Monoisotopic Mass: 227.19976244
• SMILES: C(=O)(NC(C)(C)C)CN1CCC(CC1)CN
• Canonical SMILES: NCC1CCN(CC1)CC(=O)NC(C)(C)C
• InChI: InChI=1S/C12H25N3O/c1-12(2,3)14-11(16)9-15-6-4-10(8-13)5-7-15/h10H,4-9,13H2,1-3H3,(H,14,16)
• InChIKey: HLSDBOMELIRZRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(aminomethyl)piperidin-1-yl]-N-tert-butylacetamide
• IUPAC Traditional name: 2-[4-(aminomethyl)piperidin-1-yl]-N-tert-butylacetamide
• Synonyms: 2-[4-(aminomethyl)piperidin-1-yl]-N-tert-butylacetamide

Database IDs

• MDL Number: MFCD11131481
• PubChem SID: 164291415
• PubChem CID: 28397647

CALCULATED PROPERTIES

• Acid pKa: 15.939874
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -5.677254
• LogD (pH = 7.4): -3.5009162
• Log P: -0.18937558
• Molar Refractivity: 66.797 cm^3
• Polarizability: 26.364353 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.52

Product Information

• Purity: 95%