tert-butyl 2-(aminomethyl)azepane-1-carboxylate

• ChemBase ID: 309984
• Molecular Formular: C12H24N2O2
• Molecular Mass: 228.33116
• Monoisotopic Mass: 228.18377802
• SMILES: C(=O)(N1C(CN)CCCCC1)OC(C)(C)C
• Canonical SMILES: NCC1CCCCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H24N2O2/c1-12(2,3)16-11(15)14-8-6-4-5-7-10(14)9-13/h10H,4-9,13H2,1-3H3
• InChIKey: JSPIOSPOMRTJBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-(aminomethyl)azepane-1-carboxylate
• IUPAC Traditional name: tert-butyl 2-(aminomethyl)azepane-1-carboxylate
• Synonyms: tert-butyl 2-(aminomethyl)-1-azepanecarboxylate

Database IDs

• MDL Number: MFCD03790956

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2957519
• LogD (pH = 7.4): -0.10990257
• Log P: 1.6480327
• Molar Refractivity: 64.0515 cm^3
• Polarizability: 25.531202 Å^3
• Polar Surface Area: 55.56 Å^2