tert-butyl N-[4-(2-aminoethyl)phenyl]carbamate

• ChemBase ID: 270492
• Molecular Formular: C13H20N2O2
• Molecular Mass: 236.3101
• Monoisotopic Mass: 236.15247789
• SMILES: C(=O)(Nc1ccc(cc1)CCN)OC(C)(C)C
• Canonical SMILES: NCCc1ccc(cc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C13H20N2O2/c1-13(2,3)17-12(16)15-11-6-4-10(5-7-11)8-9-14/h4-7H,8-9,14H2,1-3H3,(H,15,16)
• InChIKey: ALQCTARTWPEZTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[4-(2-aminoethyl)phenyl]carbamate
• IUPAC Traditional name: tert-butyl N-[4-(2-aminoethyl)phenyl]carbamate
• Synonyms: tert-butyl N-[4-(2-aminoethyl)phenyl]carbamate

Database IDs

• MDL Number: MFCD09701235
• PubChem SID: 164326402
• PubChem CID: 62302683

CALCULATED PROPERTIES

• Acid pKa: 13.141617
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.71065474
• LogD (pH = 7.4): 0.0028077497
• Log P: 2.2986367
• Molar Refractivity: 69.5786 cm^3
• Polarizability: 26.55127 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.139

Product Information

• Purity: 95%