4-[2-(methylamino)ethyl]-2,3-dihydro-1H-quinoxaline-6-carboxylic acid

C12H17N3O2 — CID 117030644

IUPAC4-[2-(methylamino)ethyl]-2,3-dihydro-1H-quinoxaline-6-carboxylic acid
SMILESCNCCN1CCNc2ccc(C(=O)O)cc21
InChIInChI=1S/C12H17N3O2/c1-13-4-6-15-7-5-14-10-3-2-9(12(16)17)8-11(10)15/h2-3,8,13-14H,4-7H2,1H3,(H,16,17)
InChIKeyDHTKAKOISGITHH-UHFFFAOYSA-N
MW235.29 g/mol
LogP0.84
Rot. Bonds4

About 4-[2-(methylamino)ethyl]-2,3-dihydro-1H-quinoxaline-6-carboxylic acid

4-[2-(methylamino)ethyl]-2,3-dihydro-1H-quinoxaline-6-carboxylic acid (PubChem CID 117030644) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 4-[2-(methylamino)ethyl]-2,3-dihydro-1H-quinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name4-[2-(methylamino)ethyl]-2,3-dihydro-1H-quinoxaline-6-carboxylic acid
PubChem CID117030644
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name4-[2-(methylamino)ethyl]-2,3-dihydro-1H-quinoxaline-6-carboxylic acid
SMILESCNCCN1CCNc2ccc(C(=O)O)cc21
InChIInChI=1S/C12H17N3O2/c1-13-4-6-15-7-5-14-10-3-2-9(12(16)17)8-11(10)15/h2-3,8,13-14H,4-7H2,1H3,(H,16,17)
InChIKeyDHTKAKOISGITHH-UHFFFAOYSA-N
XLogP0.84
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-aminopropyl)-2,3-dihydro-1H-quinoxaline-6-carboxylic acid
CID 117030646
1-(3-oxobutyl)-3,4-dihydro-2H-quinoxaline-6-carboxylic acid
CID 117031268
4-tert-butyl-2,3-dihydro-1H-quinoxaline-6-carboxylic acid
CID 117006556
5-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine-7-carboxylic acid
CID 83820018
2-(6-bromo-3,4-dihydro-2H-quinoxalin-1-yl)-N-methylethanamine
CID 117031082
1-benzyl-3,4-dihydro-2H-quinoxaline-6-carboxylic acid
CID 117006991
1-(cyanomethyl)-3,4-dihydro-2H-quinoxaline-6-carboxylic acid
CID 117031262
ethane;1-[2-(methylamino)ethyl]imidazolidin-2-one
CID 142017156
4-butyl-2-oxo-1,3-dihydroquinoxaline-6-carboxylic acid
CID 117006524
4-piperidin-4-yl-2,3-dihydro-1H-quinoxaline-6-carboxylic acid
CID 117030660
2-(7-fluoro-3,4-dihydro-2H-quinoxalin-1-yl)acetic acid
CID 83848758
3,4-dihydro-2H-quinoxaline-1,6-dicarboxylic acid
CID 91566156

Frequently Asked Questions

What is the IUPAC name of 4-[2-(methylamino)ethyl]-2,3-dihydro-1H-quinoxaline-6-carboxylic acid?
The IUPAC name of 4-[2-(methylamino)ethyl]-2,3-dihydro-1H-quinoxaline-6-carboxylic acid (CID 117030644) is 4-[2-(methylamino)ethyl]-2,3-dihydro-1H-quinoxaline-6-carboxylic acid.
What is the SMILES notation for 4-[2-(methylamino)ethyl]-2,3-dihydro-1H-quinoxaline-6-carboxylic acid?
The canonical SMILES for 4-[2-(methylamino)ethyl]-2,3-dihydro-1H-quinoxaline-6-carboxylic acid is CNCCN1CCNc2ccc(C(=O)O)cc21.
What is the InChIKey of 4-[2-(methylamino)ethyl]-2,3-dihydro-1H-quinoxaline-6-carboxylic acid?
The InChIKey is DHTKAKOISGITHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-13-4-6-15-7-5-14-10-3-2-9(12(16)17)8-11(10)15/h2-3,8,13-14H,4-7H2,1H3,(H,16,17).
What are the key properties of 4-[2-(methylamino)ethyl]-2,3-dihydro-1H-quinoxaline-6-carboxylic acid?
4-[2-(methylamino)ethyl]-2,3-dihydro-1H-quinoxaline-6-carboxylic acid has a molecular weight of 235.29 g/mol, XLogP of 0.84, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(methylamino)ethyl]-2,3-dihydro-1H-quinoxaline-6-carboxylic acid is sourced from PubChem (CID 117030644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).