tert-butyl N-(4-aminophenyl)-N-(ethoxycarbonylamino)carbamate

C14H21N3O4 — CID 68628570

IUPACtert-butyl N-(4-aminophenyl)-N-(ethoxycarbonylamino)carbamate
SMILESCCOC(=O)NN(C(=O)OC(C)(C)C)c1ccc(N)cc1
InChIInChI=1S/C14H21N3O4/c1-5-20-12(18)16-17(13(19)21-14(2,3)4)11-8-6-10(15)7-9-11/h6-9H,5,15H2,1-4H3,(H,16,18)
InChIKeyZINDGWXZVGDNMH-UHFFFAOYSA-N
MW295.34 g/mol
LogP2.67
Rot. Bonds2

About tert-butyl N-(4-aminophenyl)-N-(ethoxycarbonylamino)carbamate

tert-butyl N-(4-aminophenyl)-N-(ethoxycarbonylamino)carbamate (PubChem CID 68628570) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is tert-butyl N-(4-aminophenyl)-N-(ethoxycarbonylamino)carbamate.

Molecular Properties

Compound Nametert-butyl N-(4-aminophenyl)-N-(ethoxycarbonylamino)carbamate
PubChem CID68628570
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Nametert-butyl N-(4-aminophenyl)-N-(ethoxycarbonylamino)carbamate
SMILESCCOC(=O)NN(C(=O)OC(C)(C)C)c1ccc(N)cc1
InChIInChI=1S/C14H21N3O4/c1-5-20-12(18)16-17(13(19)21-14(2,3)4)11-8-6-10(15)7-9-11/h6-9H,5,15H2,1-4H3,(H,16,18)
InChIKeyZINDGWXZVGDNMH-UHFFFAOYSA-N
XLogP2.67
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-aminophenyl)-N-(ethoxycarbonylamino)carbamate?
The IUPAC name of tert-butyl N-(4-aminophenyl)-N-(ethoxycarbonylamino)carbamate (CID 68628570) is tert-butyl N-(4-aminophenyl)-N-(ethoxycarbonylamino)carbamate.
What is the SMILES notation for tert-butyl N-(4-aminophenyl)-N-(ethoxycarbonylamino)carbamate?
The canonical SMILES for tert-butyl N-(4-aminophenyl)-N-(ethoxycarbonylamino)carbamate is CCOC(=O)NN(C(=O)OC(C)(C)C)c1ccc(N)cc1.
What is the InChIKey of tert-butyl N-(4-aminophenyl)-N-(ethoxycarbonylamino)carbamate?
The InChIKey is ZINDGWXZVGDNMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-5-20-12(18)16-17(13(19)21-14(2,3)4)11-8-6-10(15)7-9-11/h6-9H,5,15H2,1-4H3,(H,16,18).
What are the key properties of tert-butyl N-(4-aminophenyl)-N-(ethoxycarbonylamino)carbamate?
tert-butyl N-(4-aminophenyl)-N-(ethoxycarbonylamino)carbamate has a molecular weight of 295.34 g/mol, XLogP of 2.67, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-aminophenyl)-N-(ethoxycarbonylamino)carbamate is sourced from PubChem (CID 68628570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).