tert-butyl N-[1-(aminomethyl)cyclohexyl]carbamate

• ChemBase ID: 253561
• Molecular Formular: C12H24N2O2
• Molecular Mass: 228.33116
• Monoisotopic Mass: 228.18377802
• SMILES: C(=O)(NC1(CN)CCCCC1)OC(C)(C)C
• Canonical SMILES: NCC1(CCCCC1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C12H24N2O2/c1-11(2,3)16-10(15)14-12(9-13)7-5-4-6-8-12/h4-9,13H2,1-3H3,(H,14,15)
• InChIKey: FSRHJVGZHRVXDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[1-(aminomethyl)cyclohexyl]carbamate
• IUPAC Traditional name: tert-butyl N-[1-(aminomethyl)cyclohexyl]carbamate
• Synonyms: tert-butyl 1-(aminomethyl)cyclohexylcarbamate

Database IDs

• CAS Number: 864943-63-5
• MDL Number: MFCD06660460
• PubChem SID: 164309471
• PubChem CID: 16227900

CALCULATED PROPERTIES

• Acid pKa: 14.747006
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.1592214
• LogD (pH = 7.4): -0.0076704323
• Log P: 1.792694
• Molar Refractivity: 63.6454 cm^3
• Polarizability: 25.531202 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.608

Product Information

• Purity: 95%