3-[[methyl(2-propan-2-yloxyethyl)amino]methyl]-1-benzofuran-2-carboxylic acid

C16H21NO4 — CID 81037059

IUPAC3-[[methyl(2-propan-2-yloxyethyl)amino]methyl]-1-benzofuran-2-carboxylic acid
SMILESCC(C)OCCN(C)Cc1c(C(=O)O)oc2ccccc12
InChIInChI=1S/C16H21NO4/c1-11(2)20-9-8-17(3)10-13-12-6-4-5-7-14(12)21-15(13)16(18)19/h4-7,11H,8-10H2,1-3H3,(H,18,19)
InChIKeyFQHMZWFGKZAASA-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.99
Rot. Bonds7

About 3-[[methyl(2-propan-2-yloxyethyl)amino]methyl]-1-benzofuran-2-carboxylic acid

3-[[methyl(2-propan-2-yloxyethyl)amino]methyl]-1-benzofuran-2-carboxylic acid (PubChem CID 81037059) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 3-[[methyl(2-propan-2-yloxyethyl)amino]methyl]-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name3-[[methyl(2-propan-2-yloxyethyl)amino]methyl]-1-benzofuran-2-carboxylic acid
PubChem CID81037059
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name3-[[methyl(2-propan-2-yloxyethyl)amino]methyl]-1-benzofuran-2-carboxylic acid
SMILESCC(C)OCCN(C)Cc1c(C(=O)O)oc2ccccc12
InChIInChI=1S/C16H21NO4/c1-11(2)20-9-8-17(3)10-13-12-6-4-5-7-14(12)21-15(13)16(18)19/h4-7,11H,8-10H2,1-3H3,(H,18,19)
InChIKeyFQHMZWFGKZAASA-UHFFFAOYSA-N
XLogP2.99
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[methyl(pentan-2-yl)amino]methyl]-1-benzofuran-2-carboxylic acid
CID 43572303
N-methyl-N-[[3-(methylaminomethyl)-1-benzofuran-2-yl]methyl]-2-propan-2-yloxyethanamine
CID 81064362
3-(2-methoxyethoxymethyl)-1-benzofuran-2-carboxylic acid
CID 43120658
3-[[methyl(piperidin-4-yl)amino]methyl]-1-benzofuran-2-carboxylic acid
CID 61404819
3-(2-ethoxyethoxymethyl)-1-benzofuran-2-carboxylic acid
CID 43120654
chloro 3-[[2,2-dimethoxyethyl(methyl)amino]methyl]-1-benzofuran-2-carboxylate
CID 70373844
3-[[methyl(thiolan-3-yl)amino]methyl]-1-benzofuran-2-carboxylic acid
CID 43296850
2-[[2-methoxyethyl(methyl)amino]methyl]-1-benzofuran-3-carboxylic acid
CID 62273605
3-[(4-hydroxypentan-2-ylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103263679
2-(2-propan-2-yloxyethoxymethyl)-1-benzofuran-3-carboxylic acid
CID 62273945
3-(2-methylbutylsulfanylmethyl)-1-benzofuran-2-carboxylic acid
CID 107746310
2-[2-[(2-ethyl-1-benzofuran-3-yl)methyl-methylamino]ethoxy]ethanol
CID 111439493

Frequently Asked Questions

What is the IUPAC name of 3-[[methyl(2-propan-2-yloxyethyl)amino]methyl]-1-benzofuran-2-carboxylic acid?
The IUPAC name of 3-[[methyl(2-propan-2-yloxyethyl)amino]methyl]-1-benzofuran-2-carboxylic acid (CID 81037059) is 3-[[methyl(2-propan-2-yloxyethyl)amino]methyl]-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 3-[[methyl(2-propan-2-yloxyethyl)amino]methyl]-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 3-[[methyl(2-propan-2-yloxyethyl)amino]methyl]-1-benzofuran-2-carboxylic acid is CC(C)OCCN(C)Cc1c(C(=O)O)oc2ccccc12.
What is the InChIKey of 3-[[methyl(2-propan-2-yloxyethyl)amino]methyl]-1-benzofuran-2-carboxylic acid?
The InChIKey is FQHMZWFGKZAASA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-11(2)20-9-8-17(3)10-13-12-6-4-5-7-14(12)21-15(13)16(18)19/h4-7,11H,8-10H2,1-3H3,(H,18,19).
What are the key properties of 3-[[methyl(2-propan-2-yloxyethyl)amino]methyl]-1-benzofuran-2-carboxylic acid?
3-[[methyl(2-propan-2-yloxyethyl)amino]methyl]-1-benzofuran-2-carboxylic acid has a molecular weight of 291.35 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[methyl(2-propan-2-yloxyethyl)amino]methyl]-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 81037059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).