tert-butyl N-[1-(3-aminophenyl)ethyl]carbamate

• ChemBase ID: 53464
• Molecular Formular: C13H20N2O2
• Molecular Mass: 236.3101
• Monoisotopic Mass: 236.15247789
• SMILES: C(=O)(NC(c1cc(N)ccc1)C)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NC(c1cccc(c1)N)C
• InChI: InChI=1S/C13H20N2O2/c1-9(10-6-5-7-11(14)8-10)15-12(16)17-13(2,3)4/h5-9H,14H2,1-4H3,(H,15,16)
• InChIKey: QZEKBDHFLADZKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[1-(3-aminophenyl)ethyl]carbamate
• IUPAC Traditional name: tert-butyl N-[1-(3-aminophenyl)ethyl]carbamate
• Synonyms: tert-Butyl N-[1-(3-aminophenyl)ethyl]carbamate; [1-(3-Aminophenyl)ethyl]carbamic acid tert-butyl ester; tert-Butyl [1-(3-aminophenyl)ethyl]carbamate

Database IDs

• CAS Number: 180079-59-8
• MDL Number: MFCD06660373
• PubChem SID: 162058227
• PubChem CID: 16740730

CALCULATED PROPERTIES

• Acid pKa: 14.66097
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.1551073
• LogD (pH = 7.4): 2.1784546
• Log P: 2.1787608
• Molar Refractivity: 68.5236 cm^3
• Polarizability: 26.254902 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%