ethyl N-(4-aminophenyl)-N-methanimidoylcarbamate

C10H13N3O2 — CID 142339589

IUPACethyl N-(4-aminophenyl)-N-methanimidoylcarbamate
SMILES[H]/N=C/N(C(=O)OCC)c1ccc(N)cc1
InChIInChI=1S/C10H13N3O2/c1-2-15-10(14)13(7-11)9-5-3-8(12)4-6-9/h3-7,11H,2,12H2,1H3/b11-7+
InChIKeyAHVPKULVEOIRMY-YRNVUSSQSA-N
MW207.23 g/mol
LogP1.84
Rot. Bonds3

About ethyl N-(4-aminophenyl)-N-methanimidoylcarbamate

ethyl N-(4-aminophenyl)-N-methanimidoylcarbamate (PubChem CID 142339589) has the molecular formula C10H13N3O2 and a molecular weight of 207.23 g/mol. Its IUPAC name is ethyl N-(4-aminophenyl)-N-methanimidoylcarbamate.

Molecular Properties

Compound Nameethyl N-(4-aminophenyl)-N-methanimidoylcarbamate
PubChem CID142339589
Molecular FormulaC10H13N3O2
Molecular Weight207.23 g/mol
Exact Mass207.10
IUPAC Nameethyl N-(4-aminophenyl)-N-methanimidoylcarbamate
SMILES[H]/N=C/N(C(=O)OCC)c1ccc(N)cc1
InChIInChI=1S/C10H13N3O2/c1-2-15-10(14)13(7-11)9-5-3-8(12)4-6-9/h3-7,11H,2,12H2,1H3/b11-7+
InChIKeyAHVPKULVEOIRMY-YRNVUSSQSA-N
XLogP1.84
TPSA79.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_K(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-(4-aminophenyl)-N-methanimidoylcarbamate?
The IUPAC name of ethyl N-(4-aminophenyl)-N-methanimidoylcarbamate (CID 142339589) is ethyl N-(4-aminophenyl)-N-methanimidoylcarbamate.
What is the SMILES notation for ethyl N-(4-aminophenyl)-N-methanimidoylcarbamate?
The canonical SMILES for ethyl N-(4-aminophenyl)-N-methanimidoylcarbamate is [H]/N=C/N(C(=O)OCC)c1ccc(N)cc1.
What is the InChIKey of ethyl N-(4-aminophenyl)-N-methanimidoylcarbamate?
The InChIKey is AHVPKULVEOIRMY-YRNVUSSQSA-N. The full InChI is InChI=1S/C10H13N3O2/c1-2-15-10(14)13(7-11)9-5-3-8(12)4-6-9/h3-7,11H,2,12H2,1H3/b11-7+.
What are the key properties of ethyl N-(4-aminophenyl)-N-methanimidoylcarbamate?
ethyl N-(4-aminophenyl)-N-methanimidoylcarbamate has a molecular weight of 207.23 g/mol, XLogP of 1.84, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(4-aminophenyl)-N-methanimidoylcarbamate is sourced from PubChem (CID 142339589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).