tert-butyl N-[(1-amino-2-methylcyclohexyl)methyl]carbamate

• ChemBase ID: 272716
• Molecular Formular: C13H26N2O2
• Molecular Mass: 242.35774
• Monoisotopic Mass: 242.19942808
• SMILES: C(=O)(NCC1(C(C)CCCC1)N)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NCC1(N)CCCCC1C
• InChI: InChI=1S/C13H26N2O2/c1-10-7-5-6-8-13(10,14)9-15-11(16)17-12(2,3)4/h10H,5-9,14H2,1-4H3,(H,15,16)
• InChIKey: UTCOPBUSXKFUTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(1-amino-2-methylcyclohexyl)methyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(1-amino-2-methylcyclohexyl)methyl]carbamate
• Synonyms: tert-butyl N-[(1-amino-2-methylcyclohexyl)methyl]carbamate

Database IDs

• MDL Number: MFCD18380746
• PubChem SID: 164328626
• PubChem CID: 50987786

CALCULATED PROPERTIES

• Acid pKa: 15.313697
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.85077745
• LogD (pH = 7.4): -0.12542889
• Log P: 2.1576667
• Molar Refractivity: 68.117 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

• Hydrophobicity(logP): 3.127

Product Information

• Purity: 95%