tert-butyl N-{1-[4-(aminomethyl)phenyl]ethyl}carbamate

• ChemBase ID: 239038
• Molecular Formular: C14H22N2O2
• Molecular Mass: 250.33668
• Monoisotopic Mass: 250.16812795
• SMILES: C(=O)(NC(c1ccc(cc1)CN)C)OC(C)(C)C
• Canonical SMILES: NCc1ccc(cc1)C(NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C14H22N2O2/c1-10(16-13(17)18-14(2,3)4)12-7-5-11(9-15)6-8-12/h5-8,10H,9,15H2,1-4H3,(H,16,17)
• InChIKey: BLDKWHXLDRAEJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-{1-[4-(aminomethyl)phenyl]ethyl}carbamate
• IUPAC Traditional name: tert-butyl N-{1-[4-(aminomethyl)phenyl]ethyl}carbamate
• Synonyms: tert-butyl N-{1-[4-(aminomethyl)phenyl]ethyl}carbamate

Database IDs

• MDL Number: MFCD12875169
• PubChem SID: 164294948
• PubChem CID: 60918975

CALCULATED PROPERTIES

• Acid pKa: 14.60179
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.85419834
• LogD (pH = 7.4): 0.0869474
• Log P: 2.133455
• Molar Refractivity: 72.2966 cm^3
• Polarizability: 28.47909 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78 - 80°C
• Hydrophobicity(logP): 2.108

Product Information

• Purity: 95%