tert-butyl N-(4-aminocyclohexyl)carbamate

• ChemBase ID: 277891
• Molecular Formular: C11H22N2O2
• Molecular Mass: 214.30458
• Monoisotopic Mass: 214.16812795
• SMILES: C(=O)(NC1CCC(N)CC1)OC(C)(C)C
• Canonical SMILES: NC1CCC(CC1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C11H22N2O2/c1-11(2,3)15-10(14)13-9-6-4-8(12)5-7-9/h8-9H,4-7,12H2,1-3H3,(H,13,14)
• InChIKey: FEYLUKDSKVSMSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(4-aminocyclohexyl)carbamate
• IUPAC Traditional name: tert-butyl N-(4-aminocyclohexyl)carbamate
• Synonyms: tert-butyl N-(4-aminocyclohexyl)carbamate; trans-N-Boc-1,4-cyclohexanediamine; trans-(4-Amino-cyclohexyl)-carbamic acid tert-butyl ester; tert-butyl 4-aminocyclohexylcarbamate

Database IDs

• CAS Number: 177906-48-8; 195314-59-1
• MDL Number: MFCD01076211; MFCD03001719
• PubChem SID: 164333801
• PubChem CID: 2756050

CALCULATED PROPERTIES

• Acid pKa: 15.424004
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.850482
• LogD (pH = 7.4): -1.3972124
• Log P: 1.1723087
• Molar Refractivity: 59.133 cm^3
• Polarizability: 23.692034 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70 - 72°C
• Hydrophobicity(logP): 1.123

Product Information

• Purity: 95%; 95+%; 96%; 97%; 98%