7-[(dimethylamino)methyl]-3-ethyl-1-benzofuran-2-carboxylic acid

C14H17NO3 — CID 57119528

IUPAC7-[(dimethylamino)methyl]-3-ethyl-1-benzofuran-2-carboxylic acid
SMILESCCc1c(C(=O)O)oc2c(CN(C)C)cccc12
InChIInChI=1S/C14H17NO3/c1-4-10-11-7-5-6-9(8-15(2)3)12(11)18-13(10)14(16)17/h5-7H,4,8H2,1-3H3,(H,16,17)
InChIKeyIEHATEBTBUIMIU-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.76
Rot. Bonds4

About 7-[(dimethylamino)methyl]-3-ethyl-1-benzofuran-2-carboxylic acid

7-[(dimethylamino)methyl]-3-ethyl-1-benzofuran-2-carboxylic acid (PubChem CID 57119528) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 7-[(dimethylamino)methyl]-3-ethyl-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name7-[(dimethylamino)methyl]-3-ethyl-1-benzofuran-2-carboxylic acid
PubChem CID57119528
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name7-[(dimethylamino)methyl]-3-ethyl-1-benzofuran-2-carboxylic acid
SMILESCCc1c(C(=O)O)oc2c(CN(C)C)cccc12
InChIInChI=1S/C14H17NO3/c1-4-10-11-7-5-6-9(8-15(2)3)12(11)18-13(10)14(16)17/h5-7H,4,8H2,1-3H3,(H,16,17)
InChIKeyIEHATEBTBUIMIU-UHFFFAOYSA-N
XLogP2.76
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-propoxy-3-propyl-1-benzofuran-2-carboxylic acid
CID 114358931
7-fluoro-3-(methoxymethyl)-1-benzofuran-2-carboxylic acid
CID 114358978
3-(2-amino-2-carboxyethyl)-7-chloro-1-benzofuran-2-carboxylic acid
CID 15324757
2-ethyl-3-(hydroxymethyl)benzoic acid
CID 141102852
1-(3,7-diethyl-1-benzofuran-2-yl)-N-methylmethanamine
CID 104843083
3-[(3,5-dimethylpiperidin-1-yl)methyl]-7-fluoro-1-benzofuran-2-carboxylic acid
CID 82187801
3-ethylfuro[3,2-c]pyridine-2-carboxylic acid
CID 84663055
7-chloro-3-[(3-methylpiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid
CID 82187792
3-[[methyl(pentan-2-yl)amino]methyl]-1-benzofuran-2-carboxylic acid
CID 43572303
3-[(dimethylamino)methyl]-1H-indole-7-carboxylic acid
CID 593496
2-(2-acetyl-7-methyl-1-benzofuran-3-yl)acetic acid
CID 96599242
3-amino-4-ethyl-1-benzofuran-2-carboxylic acid
CID 66733988

Frequently Asked Questions

What is the IUPAC name of 7-[(dimethylamino)methyl]-3-ethyl-1-benzofuran-2-carboxylic acid?
The IUPAC name of 7-[(dimethylamino)methyl]-3-ethyl-1-benzofuran-2-carboxylic acid (CID 57119528) is 7-[(dimethylamino)methyl]-3-ethyl-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 7-[(dimethylamino)methyl]-3-ethyl-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 7-[(dimethylamino)methyl]-3-ethyl-1-benzofuran-2-carboxylic acid is CCc1c(C(=O)O)oc2c(CN(C)C)cccc12.
What is the InChIKey of 7-[(dimethylamino)methyl]-3-ethyl-1-benzofuran-2-carboxylic acid?
The InChIKey is IEHATEBTBUIMIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-4-10-11-7-5-6-9(8-15(2)3)12(11)18-13(10)14(16)17/h5-7H,4,8H2,1-3H3,(H,16,17).
What are the key properties of 7-[(dimethylamino)methyl]-3-ethyl-1-benzofuran-2-carboxylic acid?
7-[(dimethylamino)methyl]-3-ethyl-1-benzofuran-2-carboxylic acid has a molecular weight of 247.29 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(dimethylamino)methyl]-3-ethyl-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 57119528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).