3-[(4-bromo-2,6-dimethylphenyl)methylamino]-4-(tert-butylamino)cyclobut-3-ene-1,2-dione

C17H21BrN2O2 — CID 10832640

IUPAC3-[(4-bromo-2,6-dimethylphenyl)methylamino]-4-(tert-butylamino)cyclobut-3-ene-1,2-dione
SMILESCc1cc(Br)cc(C)c1CNc1c(NC(C)(C)C)c(=O)c1=O
InChIInChI=1S/C17H21BrN2O2/c1-9-6-11(18)7-10(2)12(9)8-19-13-14(16(22)15(13)21)20-17(3,4)5/h6-7,19-20H,8H2,1-5H3
InChIKeyWOKZAHQUOJMIJD-UHFFFAOYSA-N
MW365.27 g/mol
LogP3.48
Rot. Bonds4

About 3-[(4-bromo-2,6-dimethylphenyl)methylamino]-4-(tert-butylamino)cyclobut-3-ene-1,2-dione

3-[(4-bromo-2,6-dimethylphenyl)methylamino]-4-(tert-butylamino)cyclobut-3-ene-1,2-dione (PubChem CID 10832640) has the molecular formula C17H21BrN2O2 and a molecular weight of 365.27 g/mol. Its IUPAC name is 3-[(4-bromo-2,6-dimethylphenyl)methylamino]-4-(tert-butylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[(4-bromo-2,6-dimethylphenyl)methylamino]-4-(tert-butylamino)cyclobut-3-ene-1,2-dione
PubChem CID10832640
Molecular FormulaC17H21BrN2O2
Molecular Weight365.27 g/mol
Exact Mass364.08
IUPAC Name3-[(4-bromo-2,6-dimethylphenyl)methylamino]-4-(tert-butylamino)cyclobut-3-ene-1,2-dione
SMILESCc1cc(Br)cc(C)c1CNc1c(NC(C)(C)C)c(=O)c1=O
InChIInChI=1S/C17H21BrN2O2/c1-9-6-11(18)7-10(2)12(9)8-19-13-14(16(22)15(13)21)20-17(3,4)5/h6-7,19-20H,8H2,1-5H3
InChIKeyWOKZAHQUOJMIJD-UHFFFAOYSA-N
XLogP3.48
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.27
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-2,6-dimethylphenyl)methylamino]-4-(tert-butylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[(4-bromo-2,6-dimethylphenyl)methylamino]-4-(tert-butylamino)cyclobut-3-ene-1,2-dione (CID 10832640) is 3-[(4-bromo-2,6-dimethylphenyl)methylamino]-4-(tert-butylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[(4-bromo-2,6-dimethylphenyl)methylamino]-4-(tert-butylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[(4-bromo-2,6-dimethylphenyl)methylamino]-4-(tert-butylamino)cyclobut-3-ene-1,2-dione is Cc1cc(Br)cc(C)c1CNc1c(NC(C)(C)C)c(=O)c1=O.
What is the InChIKey of 3-[(4-bromo-2,6-dimethylphenyl)methylamino]-4-(tert-butylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is WOKZAHQUOJMIJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2O2/c1-9-6-11(18)7-10(2)12(9)8-19-13-14(16(22)15(13)21)20-17(3,4)5/h6-7,19-20H,8H2,1-5H3.
What are the key properties of 3-[(4-bromo-2,6-dimethylphenyl)methylamino]-4-(tert-butylamino)cyclobut-3-ene-1,2-dione?
3-[(4-bromo-2,6-dimethylphenyl)methylamino]-4-(tert-butylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 365.27 g/mol, XLogP of 3.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-2,6-dimethylphenyl)methylamino]-4-(tert-butylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 10832640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).