tert-butyl N-{[4-(cyclopropylamino)-3-methylphenyl]methyl}carbamate

• ChemBase ID: 278080
• Molecular Formular: C16H24N2O2
• Molecular Mass: 276.37396
• Monoisotopic Mass: 276.18377802
• SMILES: C(=O)(NCc1cc(c(NC2CC2)cc1)C)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NCc1ccc(c(c1)C)NC1CC1
• InChI: InChI=1S/C16H24N2O2/c1-11-9-12(5-8-14(11)18-13-6-7-13)10-17-15(19)20-16(2,3)4/h5,8-9,13,18H,6-7,10H2,1-4H3,(H,17,19)
• InChIKey: XHBPJMUXDVUTRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-{[4-(cyclopropylamino)-3-methylphenyl]methyl}carbamate
• IUPAC Traditional name: tert-butyl N-{[4-(cyclopropylamino)-3-methylphenyl]methyl}carbamate
• Synonyms: tert-butyl N-{[4-(cyclopropylamino)-3-methylphenyl]methyl}carbamate

Database IDs

• MDL Number: MFCD20233464
• PubChem SID: 164333990
• PubChem CID: 53626272

CALCULATED PROPERTIES

• Acid pKa: 14.921179
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.979591
• LogD (pH = 7.4): 3.0420184
• Log P: 3.0428758
• Molar Refractivity: 81.8506 cm^3
• Polarizability: 30.973028 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.429

Product Information

• Purity: 95%