ethane;2-(ethylamino)-4,5-dimethoxybenzoic acid

C13H21NO4 — CID 142222360

IUPACethane;2-(ethylamino)-4,5-dimethoxybenzoic acid
SMILESCC.CCNc1cc(OC)c(OC)cc1C(=O)O
InChIInChI=1S/C11H15NO4.C2H6/c1-4-12-8-6-10(16-3)9(15-2)5-7(8)11(13)14;1-2/h5-6,12H,4H2,1-3H3,(H,13,14);1-2H3
InChIKeyNIAHYYPQZVHJRV-UHFFFAOYSA-N
MW255.31 g/mol
LogP2.86
Rot. Bonds5

About ethane;2-(ethylamino)-4,5-dimethoxybenzoic acid

ethane;2-(ethylamino)-4,5-dimethoxybenzoic acid (PubChem CID 142222360) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is ethane;2-(ethylamino)-4,5-dimethoxybenzoic acid.

Molecular Properties

Compound Nameethane;2-(ethylamino)-4,5-dimethoxybenzoic acid
PubChem CID142222360
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Nameethane;2-(ethylamino)-4,5-dimethoxybenzoic acid
SMILESCC.CCNc1cc(OC)c(OC)cc1C(=O)O
InChIInChI=1S/C11H15NO4.C2H6/c1-4-12-8-6-10(16-3)9(15-2)5-7(8)11(13)14;1-2/h5-6,12H,4H2,1-3H3,(H,13,14);1-2H3
InChIKeyNIAHYYPQZVHJRV-UHFFFAOYSA-N
XLogP2.86
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-(heptylamino)-4,5-dimethoxybenzoic acid
CID 82096479
2-hydrazinyl-4,5-dimethoxybenzoic acid;hydrochloride
CID 170985236
1-[4,5-dimethoxy-2-(propylamino)phenyl]ethanone
CID 67560086
4,5-dimethoxy-2-[(2-propoxyacetyl)amino]benzoic acid
CID 107937657
2-[[(2R)-2-aminopentanoyl]amino]-4,5-dimethoxybenzoic acid
CID 103870871
4,5-dimethoxy-2-methoxycarbonylbenzoic acid
CID 23423205
2-carboxy-4,5-dimethoxyphenolate
CID 86306376
4,5-dimethoxy-2-[(3,4,5-triethoxybenzoyl)amino]benzoic acid
CID 16774874
2-(4-aminobutanoylamino)-4,5-dimethoxybenzoic acid
CID 61157131
4,5-dimethoxy-2-(propan-2-ylcarbamoylamino)benzoic acid
CID 28737773
2-(dimethylaminocarbamoylamino)-4,5-dimethoxybenzoic acid
CID 83018527
4,5-dimethoxy-2-(pent-4-enoylamino)benzoic acid
CID 62684146

Frequently Asked Questions

What is the IUPAC name of ethane;2-(ethylamino)-4,5-dimethoxybenzoic acid?
The IUPAC name of ethane;2-(ethylamino)-4,5-dimethoxybenzoic acid (CID 142222360) is ethane;2-(ethylamino)-4,5-dimethoxybenzoic acid.
What is the SMILES notation for ethane;2-(ethylamino)-4,5-dimethoxybenzoic acid?
The canonical SMILES for ethane;2-(ethylamino)-4,5-dimethoxybenzoic acid is CC.CCNc1cc(OC)c(OC)cc1C(=O)O.
What is the InChIKey of ethane;2-(ethylamino)-4,5-dimethoxybenzoic acid?
The InChIKey is NIAHYYPQZVHJRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4.C2H6/c1-4-12-8-6-10(16-3)9(15-2)5-7(8)11(13)14;1-2/h5-6,12H,4H2,1-3H3,(H,13,14);1-2H3.
What are the key properties of ethane;2-(ethylamino)-4,5-dimethoxybenzoic acid?
ethane;2-(ethylamino)-4,5-dimethoxybenzoic acid has a molecular weight of 255.31 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(ethylamino)-4,5-dimethoxybenzoic acid is sourced from PubChem (CID 142222360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).