tert-butyl N-(N-amino-4-cyanoanilino)-N-methylcarbamate

C13H18N4O2 — CID 131970520

IUPACtert-butyl N-(N-amino-4-cyanoanilino)-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)N(N)c1ccc(C#N)cc1
InChIInChI=1S/C13H18N4O2/c1-13(2,3)19-12(18)16(4)17(15)11-7-5-10(9-14)6-8-11/h5-8H,15H2,1-4H3
InChIKeyARFHRCVDPSZGJR-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.02
Rot. Bonds2

About tert-butyl N-(N-amino-4-cyanoanilino)-N-methylcarbamate

tert-butyl N-(N-amino-4-cyanoanilino)-N-methylcarbamate (PubChem CID 131970520) has the molecular formula C13H18N4O2 and a molecular weight of 262.31 g/mol. Its IUPAC name is tert-butyl N-(N-amino-4-cyanoanilino)-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(N-amino-4-cyanoanilino)-N-methylcarbamate
PubChem CID131970520
Molecular FormulaC13H18N4O2
Molecular Weight262.31 g/mol
Exact Mass262.14
IUPAC Nametert-butyl N-(N-amino-4-cyanoanilino)-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)N(N)c1ccc(C#N)cc1
InChIInChI=1S/C13H18N4O2/c1-13(2,3)19-12(18)16(4)17(15)11-7-5-10(9-14)6-8-11/h5-8H,15H2,1-4H3
InChIKeyARFHRCVDPSZGJR-UHFFFAOYSA-N
XLogP2.02
TPSA82.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', '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-(N-amino-4-cyanoanilino)-N-methylcarbamate?
The IUPAC name of tert-butyl N-(N-amino-4-cyanoanilino)-N-methylcarbamate (CID 131970520) is tert-butyl N-(N-amino-4-cyanoanilino)-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-(N-amino-4-cyanoanilino)-N-methylcarbamate?
The canonical SMILES for tert-butyl N-(N-amino-4-cyanoanilino)-N-methylcarbamate is CN(C(=O)OC(C)(C)C)N(N)c1ccc(C#N)cc1.
What is the InChIKey of tert-butyl N-(N-amino-4-cyanoanilino)-N-methylcarbamate?
The InChIKey is ARFHRCVDPSZGJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2/c1-13(2,3)19-12(18)16(4)17(15)11-7-5-10(9-14)6-8-11/h5-8H,15H2,1-4H3.
What are the key properties of tert-butyl N-(N-amino-4-cyanoanilino)-N-methylcarbamate?
tert-butyl N-(N-amino-4-cyanoanilino)-N-methylcarbamate has a molecular weight of 262.31 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(N-amino-4-cyanoanilino)-N-methylcarbamate is sourced from PubChem (CID 131970520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).