tert-butyl N-({3-[(4-methoxyphenyl)amino]phenyl}methyl)carbamate

• ChemBase ID: 799589
• Molecular Formular: C19H24N2O3
• Molecular Mass: 328.40546
• Monoisotopic Mass: 328.17869264
• SMILES: N(C(=O)OC(C)(C)C)Cc1cc(ccc1)Nc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Nc1cccc(c1)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C19H24N2O3/c1-19(2,3)24-18(22)20-13-14-6-5-7-16(12-14)21-15-8-10-17(23-4)11-9-15/h5-12,21H,13H2,1-4H3,(H,20,22)
• InChIKey: LYVLWSFASSRLJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-({3-[(4-methoxyphenyl)amino]phenyl}methyl)carbamate
• IUPAC Traditional name: tert-butyl N-({3-[(4-methoxyphenyl)amino]phenyl}methyl)carbamate
• Synonyms: tert-butyl 3-(4-methoxyphenylamino)benzylcarbamate

Database IDs

• CAS Number: 886362-41-0

CALCULATED PROPERTIES

• Acid pKa: 14.490048
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.8732991
• LogD (pH = 7.4): 3.8733652
• Log P: 3.873366
• Molar Refractivity: 94.3538 cm^3
• Polarizability: 36.521523 Å^3
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%