tert-butyl N-[(1r,4r)-4-(aminomethyl)cyclohexyl]carbamate

• ChemBase ID: 70845
• Molecular Formular: C12H24N2O2
• Molecular Mass: 228.33116
• Monoisotopic Mass: 228.18377802
• SMILES: C(=O)(N[C@H]1CC[C@@H](CC1)CN)OC(C)(C)C
• Canonical SMILES: NC[C@@H]1CC[C@H](CC1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C12H24N2O2/c1-12(2,3)16-11(15)14-10-6-4-9(8-13)5-7-10/h9-10H,4-8,13H2,1-3H3,(H,14,15)/t9-,10-
• InChIKey: NVQFOBONHIXDOC-MGCOHNPYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(1r,4r)-4-(aminomethyl)cyclohexyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(1r,4r)-4-(aminomethyl)cyclohexyl]carbamate
• Synonyms: tert-Butyl (trans-4-(aminomethyl)-cyclohexyl)carbamate; tert-Butyl (trans-4-(aminomethyl)cyclohexyl)carbamate

Database IDs

• CAS Number: 177583-27-6
• MDL Number: MFCD01861810
• PubChem SID: 162036554
• PubChem CID: 2756045

CALCULATED PROPERTIES

• Acid pKa: 15.46921
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.5369669
• LogD (pH = 7.4): -1.1260233
• Log P: 1.4873215
• Molar Refractivity: 63.8638 cm^3
• Polarizability: 25.531202 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%