tert-butyl 4-(4-aminophenyl)-1,4-diazepane-1-carboxylate

• ChemBase ID: 117678
• Molecular Formular: C16H25N3O2
• Molecular Mass: 291.3886
• Monoisotopic Mass: 291.19467706
• SMILES: C(=O)(N1CCN(c2ccc(N)cc2)CCC1)OC(C)(C)C
• Canonical SMILES: Nc1ccc(cc1)N1CCCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H25N3O2/c1-16(2,3)21-15(20)19-10-4-9-18(11-12-19)14-7-5-13(17)6-8-14/h5-8H,4,9-12,17H2,1-3H3
• InChIKey: HLPLRLFCSHYRPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(4-aminophenyl)-1,4-diazepane-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(4-aminophenyl)-1,4-diazepane-1-carboxylate
• Synonyms: tert-butyl 4-(4-aminophenyl)-1,4-diazepane-1-carboxylate

Database IDs

• MDL Number: MFCD16653266
• PubChem SID: 162089487
• PubChem CID: 18008968

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9701674
• LogD (pH = 7.4): 2.0009894
• Log P: 2.0595882
• Molar Refractivity: 85.8029 cm^3
• Polarizability: 32.195274 Å^3
• Polar Surface Area: 58.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.185

Product Information

• Purity: 95+%