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

• ChemBase ID: 255258
• Molecular Formular: C13H26N2O2
• Molecular Mass: 242.35774
• Monoisotopic Mass: 242.19942808
• SMILES: C(=O)(NC1(CN)CCCCCC1)OC(C)(C)C
• Canonical SMILES: NCC1(CCCCCC1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C13H26N2O2/c1-12(2,3)17-11(16)15-13(10-14)8-6-4-5-7-9-13/h4-10,14H2,1-3H3,(H,15,16)
• InChIKey: RSFBSPVFWOQBJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 904817-67-0
• MDL Number: MFCD07371402
• PubChem SID: 164311168
• PubChem CID: 16740860

CALCULATED PROPERTIES

• Acid pKa: 14.783746
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.71465284
• LogD (pH = 7.4): 0.43689808
• Log P: 2.2372627
• Molar Refractivity: 68.2464 cm^3
• Polarizability: 27.371313 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77 - 79°C
• Hydrophobicity(logP): 3.167

Product Information

• Purity: 95%