tert-butyl N-[2-(1-aminoethyl)phenyl]carbamate

• ChemBase ID: 73580
• Molecular Formular: C13H20N2O2
• Molecular Mass: 236.3101
• Monoisotopic Mass: 236.15247789
• SMILES: N(c1ccccc1C(C)N)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)Nc1ccccc1C(N)C
• InChI: InChI=1S/C13H20N2O2/c1-9(14)10-7-5-6-8-11(10)15-12(16)17-13(2,3)4/h5-9H,14H2,1-4H3,(H,15,16)
• InChIKey: ZMCJMXOMUPBVOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[2-(1-aminoethyl)phenyl]carbamate
• IUPAC Traditional name: tert-butyl N-[2-(1-aminoethyl)phenyl]carbamate
• Synonyms: [1-(2-Aminoethyl)phenyl]carbamic acid tert-butyl ester; tert-Butyl [2-(1-aminoethyl)phenyl]carbamate

Database IDs

• MDL Number: MFCD06245539
• PubChem SID: 162038499
• PubChem CID: 2771819

CALCULATED PROPERTIES

• Acid pKa: 12.808067
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.51785386
• LogD (pH = 7.4): 0.665499
• Log P: 2.4265504
• Molar Refractivity: 69.2424 cm^3
• Polarizability: 26.625973 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant