tert-butyl N-(4-aminobutyl)-N-methylcarbamate

• ChemBase ID: 289762
• Molecular Formular: C10H22N2O2
• Molecular Mass: 202.29388
• Monoisotopic Mass: 202.16812795
• SMILES: O=C(OC(C)(C)C)N(CCCCN)C
• Canonical SMILES: NCCCCN(C(=O)OC(C)(C)C)C
• InChI: InChI=1S/C10H22N2O2/c1-10(2,3)14-9(13)12(4)8-6-5-7-11/h5-8,11H2,1-4H3
• InChIKey: CIZQQISFIQZTDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(4-aminobutyl)-N-methylcarbamate
• IUPAC Traditional name: tert-butyl N-(4-aminobutyl)-N-methylcarbamate
• Synonyms: tert-Butyl 4-aminobutyl(methyl)carbamate

Database IDs

• CAS Number: 144222-23-1
• PubChem SID: 180675293
• PubChem CID: 2756377

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.1443782
• LogD (pH = 7.4): -1.5222474
• Log P: 0.8706532
• Molar Refractivity: 57.1483 cm^3
• Polarizability: 22.577517 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%