3-[[(1-methylpyrrolidin-3-yl)amino]methyl]-1-benzofuran-2-carboxylic acid

C15H18N2O3 — CID 103245535

IUPAC3-[[(1-methylpyrrolidin-3-yl)amino]methyl]-1-benzofuran-2-carboxylic acid
SMILESCN1CCC(NCc2c(C(=O)O)oc3ccccc23)C1
InChIInChI=1S/C15H18N2O3/c1-17-7-6-10(9-17)16-8-12-11-4-2-3-5-13(11)20-14(12)15(18)19/h2-5,10,16H,6-9H2,1H3,(H,18,19)
InChIKeyLHHSZZOWFGOFDO-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.92
Rot. Bonds4

About 3-[[(1-methylpyrrolidin-3-yl)amino]methyl]-1-benzofuran-2-carboxylic acid

3-[[(1-methylpyrrolidin-3-yl)amino]methyl]-1-benzofuran-2-carboxylic acid (PubChem CID 103245535) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 3-[[(1-methylpyrrolidin-3-yl)amino]methyl]-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name3-[[(1-methylpyrrolidin-3-yl)amino]methyl]-1-benzofuran-2-carboxylic acid
PubChem CID103245535
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name3-[[(1-methylpyrrolidin-3-yl)amino]methyl]-1-benzofuran-2-carboxylic acid
SMILESCN1CCC(NCc2c(C(=O)O)oc3ccccc23)C1
InChIInChI=1S/C15H18N2O3/c1-17-7-6-10(9-17)16-8-12-11-4-2-3-5-13(11)20-14(12)15(18)19/h2-5,10,16H,6-9H2,1H3,(H,18,19)
InChIKeyLHHSZZOWFGOFDO-UHFFFAOYSA-N
XLogP1.92
TPSA65.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(oxan-4-ylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103239302
3-[(thiolan-3-ylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103268972
3-[[(2,2,3,3-tetramethylcyclopropyl)amino]methyl]-1-benzofuran-2-carboxylic acid
CID 103256685
2-[[(1-methylpiperidin-4-yl)amino]methyl]-1-benzofuran-3-carboxylic acid
CID 103237803
N-(1-benzofuran-2-ylmethyl)-1-methylpyrrolidin-3-amine
CID 54950067
3-[(dicyclopropylmethylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103247350
3-[(piperidin-1-ylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103261159
3-[(4-methylpiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid
CID 28943269
3-(propylaminomethyl)-1-benzofuran-2-carboxylic acid
CID 103235081
3-[(morpholin-4-ylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103261025
N-[(5-ethylfuran-2-yl)methyl]-1-methylpyrrolidin-3-amine
CID 62344751
3-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-1-benzofuran-2-carboxylic acid
CID 63164375

Frequently Asked Questions

What is the IUPAC name of 3-[[(1-methylpyrrolidin-3-yl)amino]methyl]-1-benzofuran-2-carboxylic acid?
The IUPAC name of 3-[[(1-methylpyrrolidin-3-yl)amino]methyl]-1-benzofuran-2-carboxylic acid (CID 103245535) is 3-[[(1-methylpyrrolidin-3-yl)amino]methyl]-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 3-[[(1-methylpyrrolidin-3-yl)amino]methyl]-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 3-[[(1-methylpyrrolidin-3-yl)amino]methyl]-1-benzofuran-2-carboxylic acid is CN1CCC(NCc2c(C(=O)O)oc3ccccc23)C1.
What is the InChIKey of 3-[[(1-methylpyrrolidin-3-yl)amino]methyl]-1-benzofuran-2-carboxylic acid?
The InChIKey is LHHSZZOWFGOFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-17-7-6-10(9-17)16-8-12-11-4-2-3-5-13(11)20-14(12)15(18)19/h2-5,10,16H,6-9H2,1H3,(H,18,19).
What are the key properties of 3-[[(1-methylpyrrolidin-3-yl)amino]methyl]-1-benzofuran-2-carboxylic acid?
3-[[(1-methylpyrrolidin-3-yl)amino]methyl]-1-benzofuran-2-carboxylic acid has a molecular weight of 274.32 g/mol, XLogP of 1.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1-methylpyrrolidin-3-yl)amino]methyl]-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 103245535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).