tert-butyl N-[(2-aminophenyl)methyl]-N-methylcarbamate

• ChemBase ID: 256022
• Molecular Formular: C13H20N2O2
• Molecular Mass: 236.3101
• Monoisotopic Mass: 236.15247789
• SMILES: C(=O)(N(Cc1c(N)cccc1)C)OC(C)(C)C
• Canonical SMILES: O=C(N(Cc1ccccc1N)C)OC(C)(C)C
• InChI: InChI=1S/C13H20N2O2/c1-13(2,3)17-12(16)15(4)9-10-7-5-6-8-11(10)14/h5-8H,9,14H2,1-4H3
• InChIKey: XDVPWOBOBAYXPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(2-aminophenyl)methyl]-N-methylcarbamate
• IUPAC Traditional name: tert-butyl N-[(2-aminophenyl)methyl]-N-methylcarbamate
• Synonyms: tert-butyl 2-aminobenzyl(methyl)carbamate

Database IDs

• MDL Number: MFCD10686722
• PubChem SID: 164311932
• PubChem CID: 25180534

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9801393
• LogD (pH = 7.4): 1.9857892
• Log P: 1.9858618
• Molar Refractivity: 69.0015 cm^3
• Polarizability: 26.255548 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.166

Product Information

• Purity: 95%