tert-butyl N-[2-(3-aminophenyl)ethyl]carbamate

• ChemBase ID: 118918
• Molecular Formular: C13H20N2O2
• Molecular Mass: 236.3101
• Monoisotopic Mass: 236.15247789
• SMILES: C(=O)(OC(C)(C)C)NCCc1cc(N)ccc1
• Canonical SMILES: O=C(OC(C)(C)C)NCCc1cccc(c1)N
• InChI: InChI=1S/C13H20N2O2/c1-13(2,3)17-12(16)15-8-7-10-5-4-6-11(14)9-10/h4-6,9H,7-8,14H2,1-3H3,(H,15,16)
• InChIKey: LYUHXMSAHNAMFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[2-(3-aminophenyl)ethyl]carbamate
• IUPAC Traditional name: tert-butyl N-[2-(3-aminophenyl)ethyl]carbamate
• Synonyms: tert-butyl [2-(3-aminophenyl)ethyl]carbamate; [2-(3-AMINO-PHENYL)-ETHYL]-CARBAMIC ACID TERT-BUTYL ESTER

Database IDs

• CAS Number: 180079-94-1
• MDL Number: MFCD05663960
• PubChem SID: 162102784
• PubChem CID: 22674099

CALCULATED PROPERTIES

• Acid pKa: 15.801671
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.0318098
• LogD (pH = 7.4): 2.050602
• Log P: 2.0508468
• Molar Refractivity: 68.8598 cm^3
• Polarizability: 26.257357 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.28

Product Information

• Purity: 95+%; 98%