2-bromo-5,6-dimethyl-3-(2-morpholin-4-ylethylamino)cyclohexa-2,5-diene-1,4-dione

C14H19BrN2O3 — CID 175666061

IUPAC2-bromo-5,6-dimethyl-3-(2-morpholin-4-ylethylamino)cyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(NCCN2CCOCC2)=C(Br)C1=O
InChIInChI=1S/C14H19BrN2O3/c1-9-10(2)14(19)12(11(15)13(9)18)16-3-4-17-5-7-20-8-6-17/h16H,3-8H2,1-2H3
InChIKeyPGSFGJKEXODHNS-UHFFFAOYSA-N
MW343.22 g/mol
LogP1.00
Rot. Bonds4

About 2-bromo-5,6-dimethyl-3-(2-morpholin-4-ylethylamino)cyclohexa-2,5-diene-1,4-dione

2-bromo-5,6-dimethyl-3-(2-morpholin-4-ylethylamino)cyclohexa-2,5-diene-1,4-dione (PubChem CID 175666061) has the molecular formula C14H19BrN2O3 and a molecular weight of 343.22 g/mol. Its IUPAC name is 2-bromo-5,6-dimethyl-3-(2-morpholin-4-ylethylamino)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-bromo-5,6-dimethyl-3-(2-morpholin-4-ylethylamino)cyclohexa-2,5-diene-1,4-dione
PubChem CID175666061
Molecular FormulaC14H19BrN2O3
Molecular Weight343.22 g/mol
Exact Mass342.06
IUPAC Name2-bromo-5,6-dimethyl-3-(2-morpholin-4-ylethylamino)cyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(NCCN2CCOCC2)=C(Br)C1=O
InChIInChI=1S/C14H19BrN2O3/c1-9-10(2)14(19)12(11(15)13(9)18)16-3-4-17-5-7-20-8-6-17/h16H,3-8H2,1-2H3
InChIKeyPGSFGJKEXODHNS-UHFFFAOYSA-N
XLogP1.00
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Analyze 2-bromo-5,6-dimethyl-3-(2-morpholin-4-ylethylamino)cyclohexa-2,5-diene-1,4-dione with MolForge

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Related Compounds

3-bromo-4-methyl-N-(2-morpholin-4-ylethyl)aniline
CID 39420305
3-chloro-4-methyl-N-(2-morpholin-4-ylethyl)aniline
CID 28568493
3-fluoro-4-methyl-N-(2-morpholin-4-ylethyl)aniline
CID 28583324
2,4,5-trimethyl-N-(2-morpholin-4-ylethyl)aniline
CID 82498851
N,N-dimethyl-4-(2-morpholin-4-ylethylamino)benzenesulfonamide
CID 43453904
5-bromo-4-methyl-N-(2-morpholin-4-ylethyl)pyridin-2-amine
CID 113340018
4-bromo-3-fluoro-N-(2-morpholin-4-ylethyl)aniline
CID 65437336
2-methyl-3-(2-morpholin-4-ylethylamino)-5-phenylmethoxynaphthalene-1,4-dione
CID 155805325
2-methyl-4-(2-morpholin-4-ylethylamino)benzoic acid
CID 81282507
2-methylsulfonyl-N-(2-morpholin-4-ylethyl)aniline
CID 43388034
N-(3-morpholin-4-ylpropyl)-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide
CID 174236933
3-methyl-N-(2-morpholin-4-ylethyl)-1,2,4-oxadiazol-5-amine
CID 59058894

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5,6-dimethyl-3-(2-morpholin-4-ylethylamino)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-bromo-5,6-dimethyl-3-(2-morpholin-4-ylethylamino)cyclohexa-2,5-diene-1,4-dione (CID 175666061) is 2-bromo-5,6-dimethyl-3-(2-morpholin-4-ylethylamino)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-bromo-5,6-dimethyl-3-(2-morpholin-4-ylethylamino)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-bromo-5,6-dimethyl-3-(2-morpholin-4-ylethylamino)cyclohexa-2,5-diene-1,4-dione is CC1=C(C)C(=O)C(NCCN2CCOCC2)=C(Br)C1=O.
What is the InChIKey of 2-bromo-5,6-dimethyl-3-(2-morpholin-4-ylethylamino)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is PGSFGJKEXODHNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O3/c1-9-10(2)14(19)12(11(15)13(9)18)16-3-4-17-5-7-20-8-6-17/h16H,3-8H2,1-2H3.
What are the key properties of 2-bromo-5,6-dimethyl-3-(2-morpholin-4-ylethylamino)cyclohexa-2,5-diene-1,4-dione?
2-bromo-5,6-dimethyl-3-(2-morpholin-4-ylethylamino)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 343.22 g/mol, XLogP of 1.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5,6-dimethyl-3-(2-morpholin-4-ylethylamino)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 175666061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).