5-[[(1-hydroxy-3-methoxypropan-2-yl)amino]methyl]-1-benzofuran-2-carboxylic acid

C14H17NO5 — CID 106191024

IUPAC5-[[(1-hydroxy-3-methoxypropan-2-yl)amino]methyl]-1-benzofuran-2-carboxylic acid
SMILESCOCC(CO)NCc1ccc2oc(C(=O)O)cc2c1
InChIInChI=1S/C14H17NO5/c1-19-8-11(7-16)15-6-9-2-3-12-10(4-9)5-13(20-12)14(17)18/h2-5,11,15-16H,6-8H2,1H3,(H,17,18)
InChIKeyKCUALKDBGMBFEK-UHFFFAOYSA-N
MW279.29 g/mol
LogP1.23
Rot. Bonds7

About 5-[[(1-hydroxy-3-methoxypropan-2-yl)amino]methyl]-1-benzofuran-2-carboxylic acid

5-[[(1-hydroxy-3-methoxypropan-2-yl)amino]methyl]-1-benzofuran-2-carboxylic acid (PubChem CID 106191024) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is 5-[[(1-hydroxy-3-methoxypropan-2-yl)amino]methyl]-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(1-hydroxy-3-methoxypropan-2-yl)amino]methyl]-1-benzofuran-2-carboxylic acid
PubChem CID106191024
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Name5-[[(1-hydroxy-3-methoxypropan-2-yl)amino]methyl]-1-benzofuran-2-carboxylic acid
SMILESCOCC(CO)NCc1ccc2oc(C(=O)O)cc2c1
InChIInChI=1S/C14H17NO5/c1-19-8-11(7-16)15-6-9-2-3-12-10(4-9)5-13(20-12)14(17)18/h2-5,11,15-16H,6-8H2,1H3,(H,17,18)
InChIKeyKCUALKDBGMBFEK-UHFFFAOYSA-N
XLogP1.23
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 5-[[(1-hydroxy-3-methoxypropan-2-yl)amino]methyl]-1-benzofuran-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(methoxyamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103254337
3-[[(1-hydroxy-3-methoxypropan-2-yl)amino]methyl]benzoic acid
CID 106191012
5-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-1-benzofuran-2-carboxylic acid
CID 107853984
5-[(4-methylanilino)methyl]-1-benzofuran-2-carboxylic acid
CID 103234858
5-[[2-(diethylamino)ethylamino]methyl]-1-benzofuran-2-carboxylic acid
CID 103234103
5-[(2-methylsulfanylpropylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103265483
methyl 5-ethyl-1-benzofuran-2-carboxylate
CID 121014658
5-[[[2-oxo-2-(propylamino)ethyl]amino]methyl]-1-benzofuran-2-carboxylic acid
CID 103239119
N-hydroxy-5-[(propan-2-ylamino)methyl]-1-benzofuran-2-carboxamide
CID 11425166
5-[(2-methoxy-2-oxoethyl)sulfonylmethyl]-1-benzofuran-2-carboxylic acid
CID 65293754
5-(propan-2-ylsulfonylmethyl)-1-benzofuran-2-carboxylic acid
CID 65293801
2-[[4-(difluoromethoxy)phenyl]methylamino]-3-methoxypropan-1-ol
CID 114078765

Frequently Asked Questions

What is the IUPAC name of 5-[[(1-hydroxy-3-methoxypropan-2-yl)amino]methyl]-1-benzofuran-2-carboxylic acid?
The IUPAC name of 5-[[(1-hydroxy-3-methoxypropan-2-yl)amino]methyl]-1-benzofuran-2-carboxylic acid (CID 106191024) is 5-[[(1-hydroxy-3-methoxypropan-2-yl)amino]methyl]-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 5-[[(1-hydroxy-3-methoxypropan-2-yl)amino]methyl]-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 5-[[(1-hydroxy-3-methoxypropan-2-yl)amino]methyl]-1-benzofuran-2-carboxylic acid is COCC(CO)NCc1ccc2oc(C(=O)O)cc2c1.
What is the InChIKey of 5-[[(1-hydroxy-3-methoxypropan-2-yl)amino]methyl]-1-benzofuran-2-carboxylic acid?
The InChIKey is KCUALKDBGMBFEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5/c1-19-8-11(7-16)15-6-9-2-3-12-10(4-9)5-13(20-12)14(17)18/h2-5,11,15-16H,6-8H2,1H3,(H,17,18).
What are the key properties of 5-[[(1-hydroxy-3-methoxypropan-2-yl)amino]methyl]-1-benzofuran-2-carboxylic acid?
5-[[(1-hydroxy-3-methoxypropan-2-yl)amino]methyl]-1-benzofuran-2-carboxylic acid has a molecular weight of 279.29 g/mol, XLogP of 1.23, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1-hydroxy-3-methoxypropan-2-yl)amino]methyl]-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 106191024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).