tert-butyl N-[3-(1-aminoethyl)phenyl]carbamate

• ChemBase ID: 51860
• Molecular Formular: C13H20N2O2
• Molecular Mass: 236.3101
• Monoisotopic Mass: 236.15247789
• SMILES: C(=O)(Nc1cc(C(N)C)ccc1)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)Nc1cccc(c1)C(N)C
• InChI: InChI=1S/C13H20N2O2/c1-9(14)10-6-5-7-11(8-10)15-12(16)17-13(2,3)4/h5-9H,14H2,1-4H3,(H,15,16)
• InChIKey: IUBFAZSFGODJPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[3-(1-aminoethyl)phenyl]carbamate
• IUPAC Traditional name: tert-butyl N-[3-(1-aminoethyl)phenyl]carbamate
• Synonyms: [3-(1-Amino-ethyl)-phenyl]-carbamic acid tert-butyl ester; tert-Butyl N-[3-(1-aminoethyl)phenyl]carbamate; [3-(1-Aminoethyl)phenyl]carbamic acid tert-butyl ester; tert-Butyl [3-(1-aminoethyl)phenyl]carbamate

Database IDs

• CAS Number: 886362-19-2
• MDL Number: MFCD03839828
• PubChem SID: 162056623
• PubChem CID: 16740731

CALCULATED PROPERTIES

• Acid pKa: 12.986556
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.57294583
• LogD (pH = 7.4): 0.26009548
• Log P: 2.4265504
• Molar Refractivity: 69.2424 cm^3
• Polarizability: 26.625683 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%; 97%