3-amino-4-[3,3-dimethylbutyl(methyl)amino]cyclobut-3-ene-1,2-dione

C11H18N2O2 — CID 153438675

IUPAC3-amino-4-[3,3-dimethylbutyl(methyl)amino]cyclobut-3-ene-1,2-dione
SMILESCN(CCC(C)(C)C)c1c(N)c(=O)c1=O
InChIInChI=1S/C11H18N2O2/c1-11(2,3)5-6-13(4)8-7(12)9(14)10(8)15/h5-6,12H2,1-4H3
InChIKeyHFIOSKPYWXNTNZ-UHFFFAOYSA-N
MW210.28 g/mol
LogP0.74
Rot. Bonds3

About 3-amino-4-[3,3-dimethylbutyl(methyl)amino]cyclobut-3-ene-1,2-dione

3-amino-4-[3,3-dimethylbutyl(methyl)amino]cyclobut-3-ene-1,2-dione (PubChem CID 153438675) has the molecular formula C11H18N2O2 and a molecular weight of 210.28 g/mol. Its IUPAC name is 3-amino-4-[3,3-dimethylbutyl(methyl)amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-amino-4-[3,3-dimethylbutyl(methyl)amino]cyclobut-3-ene-1,2-dione
PubChem CID153438675
Molecular FormulaC11H18N2O2
Molecular Weight210.28 g/mol
Exact Mass210.14
IUPAC Name3-amino-4-[3,3-dimethylbutyl(methyl)amino]cyclobut-3-ene-1,2-dione
SMILESCN(CCC(C)(C)C)c1c(N)c(=O)c1=O
InChIInChI=1S/C11H18N2O2/c1-11(2,3)5-6-13(4)8-7(12)9(14)10(8)15/h5-6,12H2,1-4H3
InChIKeyHFIOSKPYWXNTNZ-UHFFFAOYSA-N
XLogP0.74
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-[3,3-dimethylbutyl(methyl)amino]-4-sulfanylidenecyclobut-2-en-1-one
CID 153438702
3-amino-2-[5,5-dimethylhexyl(methyl)amino]-4-sulfanylidenecyclobut-2-en-1-one
CID 146180017
3-amino-4-[ethyl(methyl)amino]cyclobut-3-ene-1,2-dione
CID 20712498
2-(diethylamino)-3-[3,3-dimethylbutyl(methyl)amino]-4-sulfanylidenecyclobut-2-en-1-one
CID 146179634
3-amino-4-[2-diethoxyphosphorylethyl(methyl)amino]cyclobut-3-ene-1,2-dione
CID 11778943
2-[tert-butyl(methyl)amino]-3-[4,4-dimethylpentyl(methyl)amino]-4-sulfanylidenecyclobut-2-en-1-one
CID 166507041
3-amino-2-[3,3-dimethylbutyl(methyl)amino]-4-sulfanylidenecyclobut-2-en-1-one;bis(3-amino-2-[4,4-dimethylpentyl(methyl)amino]-4-sulfanylidenecyclobut-2-en-1-one);3-amino-2-(4,4-dimethylpentyl)-4-sulfanylidenecyclobut-2-en-1-one;3-(diethylamino)-2-[3,3-dimethylbutyl(methyl)amino]-4-sulfanylidenecyclobut-2-en-1-one;3-(dimethylamino)-2-[3,3-dimethylbutyl(methyl)amino]-4-sulfanylidenecyclobut-2-en-1-one;2-[3,3-dimethylbutyl(methyl)amino]-3-(ethylamino)-4-sulfanylidenecyclobut-2-en-1-one;2-[3,3-dimethylbutyl(methyl)amino]-3-[ethyl(methyl)amino]-4-sulfanylidenecyclobut-2-en-1-one
CID 167654850
N'-(3,3-dimethylbutyl)-N'-methyloxamide
CID 115192175
2-[5,5-dimethylhexyl(methyl)amino]-3-(methylamino)-4-sulfanylidenecyclobut-2-en-1-one
CID 139376681
2-(tert-butylamino)-3-[4,4-dimethylpentyl(methyl)amino]-4-sulfanylidenecyclobut-2-en-1-one
CID 167267612
2-[4,4-dimethylpentyl(methyl)amino]-3-(ethylamino)-4-sulfanylidenecyclobut-2-en-1-one
CID 146180675
3-[2-aminoethyl(methyl)amino]-4-hydroxycyclobut-3-ene-1,2-dione
CID 118245033

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[3,3-dimethylbutyl(methyl)amino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-amino-4-[3,3-dimethylbutyl(methyl)amino]cyclobut-3-ene-1,2-dione (CID 153438675) is 3-amino-4-[3,3-dimethylbutyl(methyl)amino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-amino-4-[3,3-dimethylbutyl(methyl)amino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-amino-4-[3,3-dimethylbutyl(methyl)amino]cyclobut-3-ene-1,2-dione is CN(CCC(C)(C)C)c1c(N)c(=O)c1=O.
What is the InChIKey of 3-amino-4-[3,3-dimethylbutyl(methyl)amino]cyclobut-3-ene-1,2-dione?
The InChIKey is HFIOSKPYWXNTNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2/c1-11(2,3)5-6-13(4)8-7(12)9(14)10(8)15/h5-6,12H2,1-4H3.
What are the key properties of 3-amino-4-[3,3-dimethylbutyl(methyl)amino]cyclobut-3-ene-1,2-dione?
3-amino-4-[3,3-dimethylbutyl(methyl)amino]cyclobut-3-ene-1,2-dione has a molecular weight of 210.28 g/mol, XLogP of 0.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[3,3-dimethylbutyl(methyl)amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 153438675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).