3-[(4-hydroxypentan-2-ylamino)methyl]-1-benzofuran-2-carboxylic acid

C15H19NO4 — CID 103263679

IUPAC3-[(4-hydroxypentan-2-ylamino)methyl]-1-benzofuran-2-carboxylic acid
SMILESCC(O)CC(C)NCc1c(C(=O)O)oc2ccccc12
InChIInChI=1S/C15H19NO4/c1-9(7-10(2)17)16-8-12-11-5-3-4-6-13(11)20-14(12)15(18)19/h3-6,9-10,16-17H,7-8H2,1-2H3,(H,18,19)
InChIKeyUUIQVXMQQHXIMN-UHFFFAOYSA-N
MW277.32 g/mol
LogP2.38
Rot. Bonds6

About 3-[(4-hydroxypentan-2-ylamino)methyl]-1-benzofuran-2-carboxylic acid

3-[(4-hydroxypentan-2-ylamino)methyl]-1-benzofuran-2-carboxylic acid (PubChem CID 103263679) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is 3-[(4-hydroxypentan-2-ylamino)methyl]-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4-hydroxypentan-2-ylamino)methyl]-1-benzofuran-2-carboxylic acid
PubChem CID103263679
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name3-[(4-hydroxypentan-2-ylamino)methyl]-1-benzofuran-2-carboxylic acid
SMILESCC(O)CC(C)NCc1c(C(=O)O)oc2ccccc12
InChIInChI=1S/C15H19NO4/c1-9(7-10(2)17)16-8-12-11-5-3-4-6-13(11)20-14(12)15(18)19/h3-6,9-10,16-17H,7-8H2,1-2H3,(H,18,19)
InChIKeyUUIQVXMQQHXIMN-UHFFFAOYSA-N
XLogP2.38
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(dicyclopropylmethylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103247350
3-[(pent-1-yn-3-ylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 106231848
3-[(1-thiophen-3-ylethylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103249708
3-(propylaminomethyl)-1-benzofuran-2-carboxylic acid
CID 103235081
3-[[(2,2,3,3-tetramethylcyclopropyl)amino]methyl]-1-benzofuran-2-carboxylic acid
CID 103256685
3-[(2-methylbut-3-yn-2-ylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103252039
2-[(4-methylpentan-2-ylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103237666
3-[(morpholin-4-ylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103261025
3-[(2,2,2-trifluoroethylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103235292
3-[(2-methylsulfonylethylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103240227
3-[[methyl(pentan-2-yl)amino]methyl]-1-benzofuran-2-carboxylic acid
CID 43572303
3-[(piperidin-1-ylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103261159

Frequently Asked Questions

What is the IUPAC name of 3-[(4-hydroxypentan-2-ylamino)methyl]-1-benzofuran-2-carboxylic acid?
The IUPAC name of 3-[(4-hydroxypentan-2-ylamino)methyl]-1-benzofuran-2-carboxylic acid (CID 103263679) is 3-[(4-hydroxypentan-2-ylamino)methyl]-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 3-[(4-hydroxypentan-2-ylamino)methyl]-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 3-[(4-hydroxypentan-2-ylamino)methyl]-1-benzofuran-2-carboxylic acid is CC(O)CC(C)NCc1c(C(=O)O)oc2ccccc12.
What is the InChIKey of 3-[(4-hydroxypentan-2-ylamino)methyl]-1-benzofuran-2-carboxylic acid?
The InChIKey is UUIQVXMQQHXIMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-9(7-10(2)17)16-8-12-11-5-3-4-6-13(11)20-14(12)15(18)19/h3-6,9-10,16-17H,7-8H2,1-2H3,(H,18,19).
What are the key properties of 3-[(4-hydroxypentan-2-ylamino)methyl]-1-benzofuran-2-carboxylic acid?
3-[(4-hydroxypentan-2-ylamino)methyl]-1-benzofuran-2-carboxylic acid has a molecular weight of 277.32 g/mol, XLogP of 2.38, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-hydroxypentan-2-ylamino)methyl]-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 103263679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).