tert-butyl N-{2-amino-1-[4-(dimethylamino)phenyl]ethyl}carbamate

• ChemBase ID: 261007
• Molecular Formular: C15H25N3O2
• Molecular Mass: 279.3779
• Monoisotopic Mass: 279.19467706
• SMILES: C(=O)(NC(c1ccc(N(C)C)cc1)CN)OC(C)(C)C
• Canonical SMILES: NCC(c1ccc(cc1)N(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C15H25N3O2/c1-15(2,3)20-14(19)17-13(10-16)11-6-8-12(9-7-11)18(4)5/h6-9,13H,10,16H2,1-5H3,(H,17,19)
• InChIKey: MDPRFSHJWBTVGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-{2-amino-1-[4-(dimethylamino)phenyl]ethyl}carbamate
• IUPAC Traditional name: tert-butyl N-{2-amino-1-[4-(dimethylamino)phenyl]ethyl}carbamate
• Synonyms: tert-butyl N-{2-amino-1-[4-(dimethylamino)phenyl]ethyl}carbamate

Database IDs

• MDL Number: MFCD09806847
• PubChem SID: 164316917
• PubChem CID: 24688951

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 14.425302
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.9548602
• LogD (pH = 7.4): 0.5466718
• Log P: 1.9619387
• Molar Refractivity: 81.453 cm^3
• Polarizability: 31.463272 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 6

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.248

Product Information

• Purity: 95%