3-tert-butyl-4-[2-(methylamino)ethylamino]cyclobut-3-ene-1,2-dione

C11H18N2O2 — CID 146180040

IUPAC3-tert-butyl-4-[2-(methylamino)ethylamino]cyclobut-3-ene-1,2-dione
SMILESCNCCNc1c(C(C)(C)C)c(=O)c1=O
InChIInChI=1S/C11H18N2O2/c1-11(2,3)7-8(10(15)9(7)14)13-6-5-12-4/h12-13H,5-6H2,1-4H3
InChIKeyBYPONYUFFSAMHP-UHFFFAOYSA-N
MW210.28 g/mol
LogP0.21
Rot. Bonds4

About 3-tert-butyl-4-[2-(methylamino)ethylamino]cyclobut-3-ene-1,2-dione

3-tert-butyl-4-[2-(methylamino)ethylamino]cyclobut-3-ene-1,2-dione (PubChem CID 146180040) has the molecular formula C11H18N2O2 and a molecular weight of 210.28 g/mol. Its IUPAC name is 3-tert-butyl-4-[2-(methylamino)ethylamino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-tert-butyl-4-[2-(methylamino)ethylamino]cyclobut-3-ene-1,2-dione
PubChem CID146180040
Molecular FormulaC11H18N2O2
Molecular Weight210.28 g/mol
Exact Mass210.14
IUPAC Name3-tert-butyl-4-[2-(methylamino)ethylamino]cyclobut-3-ene-1,2-dione
SMILESCNCCNc1c(C(C)(C)C)c(=O)c1=O
InChIInChI=1S/C11H18N2O2/c1-11(2,3)7-8(10(15)9(7)14)13-6-5-12-4/h12-13H,5-6H2,1-4H3
InChIKeyBYPONYUFFSAMHP-UHFFFAOYSA-N
XLogP0.21
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-[2-(methylamino)ethylamino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-tert-butyl-4-[2-(methylamino)ethylamino]cyclobut-3-ene-1,2-dione (CID 146180040) is 3-tert-butyl-4-[2-(methylamino)ethylamino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-tert-butyl-4-[2-(methylamino)ethylamino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-tert-butyl-4-[2-(methylamino)ethylamino]cyclobut-3-ene-1,2-dione is CNCCNc1c(C(C)(C)C)c(=O)c1=O.
What is the InChIKey of 3-tert-butyl-4-[2-(methylamino)ethylamino]cyclobut-3-ene-1,2-dione?
The InChIKey is BYPONYUFFSAMHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2/c1-11(2,3)7-8(10(15)9(7)14)13-6-5-12-4/h12-13H,5-6H2,1-4H3.
What are the key properties of 3-tert-butyl-4-[2-(methylamino)ethylamino]cyclobut-3-ene-1,2-dione?
3-tert-butyl-4-[2-(methylamino)ethylamino]cyclobut-3-ene-1,2-dione has a molecular weight of 210.28 g/mol, XLogP of 0.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-[2-(methylamino)ethylamino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 146180040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).