2-[[(2,2-dimethylcyclopropyl)amino]methyl]-1-benzofuran-3-carboxylic acid

C15H17NO3 — CID 103244121

IUPAC2-[[(2,2-dimethylcyclopropyl)amino]methyl]-1-benzofuran-3-carboxylic acid
SMILESCC1(C)CC1NCc1oc2ccccc2c1C(=O)O
InChIInChI=1S/C15H17NO3/c1-15(2)7-12(15)16-8-11-13(14(17)18)9-5-3-4-6-10(9)19-11/h3-6,12,16H,7-8H2,1-2H3,(H,17,18)
InChIKeyGKXGSEGWPADBGU-UHFFFAOYSA-N
MW259.30 g/mol
LogP3.02
Rot. Bonds4

About 2-[[(2,2-dimethylcyclopropyl)amino]methyl]-1-benzofuran-3-carboxylic acid

2-[[(2,2-dimethylcyclopropyl)amino]methyl]-1-benzofuran-3-carboxylic acid (PubChem CID 103244121) has the molecular formula C15H17NO3 and a molecular weight of 259.30 g/mol. Its IUPAC name is 2-[[(2,2-dimethylcyclopropyl)amino]methyl]-1-benzofuran-3-carboxylic acid.

Molecular Properties

Compound Name2-[[(2,2-dimethylcyclopropyl)amino]methyl]-1-benzofuran-3-carboxylic acid
PubChem CID103244121
Molecular FormulaC15H17NO3
Molecular Weight259.30 g/mol
Exact Mass259.12
IUPAC Name2-[[(2,2-dimethylcyclopropyl)amino]methyl]-1-benzofuran-3-carboxylic acid
SMILESCC1(C)CC1NCc1oc2ccccc2c1C(=O)O
InChIInChI=1S/C15H17NO3/c1-15(2)7-12(15)16-8-11-13(14(17)18)9-5-3-4-6-10(9)19-11/h3-6,12,16H,7-8H2,1-2H3,(H,17,18)
InChIKeyGKXGSEGWPADBGU-UHFFFAOYSA-N
XLogP3.02
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[(4-methylcyclohexyl)amino]methyl]-1-benzofuran-3-carboxylic acid
CID 103234011
2-[[(1-methylpiperidin-4-yl)amino]methyl]-1-benzofuran-3-carboxylic acid
CID 103237803
2-[[(1-methylcyclohexyl)amino]methyl]-1-benzofuran-3-carboxylic acid
CID 103244865
2-[[(2-methyloxolan-3-yl)amino]methyl]-1-benzofuran-3-carboxylic acid
CID 103261797
2-[[(3-methylcyclopentyl)amino]methyl]-1-benzofuran-3-carboxylic acid
CID 103266888
2-[(thian-4-ylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103267357
2-[(cyclopropylmethylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103231163
2-[(2,3-dimethylbutylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103254414
N-[(2-ethyl-1-benzofuran-3-yl)methyl]-2,2-dimethylcyclopropan-1-amine
CID 61223383
2-[(4-methylpentan-2-ylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103237666
2-[(thian-3-ylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103268047
2-[[(1-methoxy-1-oxopropan-2-yl)amino]methyl]-1-benzofuran-3-carboxylic acid
CID 103245339

Frequently Asked Questions

What is the IUPAC name of 2-[[(2,2-dimethylcyclopropyl)amino]methyl]-1-benzofuran-3-carboxylic acid?
The IUPAC name of 2-[[(2,2-dimethylcyclopropyl)amino]methyl]-1-benzofuran-3-carboxylic acid (CID 103244121) is 2-[[(2,2-dimethylcyclopropyl)amino]methyl]-1-benzofuran-3-carboxylic acid.
What is the SMILES notation for 2-[[(2,2-dimethylcyclopropyl)amino]methyl]-1-benzofuran-3-carboxylic acid?
The canonical SMILES for 2-[[(2,2-dimethylcyclopropyl)amino]methyl]-1-benzofuran-3-carboxylic acid is CC1(C)CC1NCc1oc2ccccc2c1C(=O)O.
What is the InChIKey of 2-[[(2,2-dimethylcyclopropyl)amino]methyl]-1-benzofuran-3-carboxylic acid?
The InChIKey is GKXGSEGWPADBGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-15(2)7-12(15)16-8-11-13(14(17)18)9-5-3-4-6-10(9)19-11/h3-6,12,16H,7-8H2,1-2H3,(H,17,18).
What are the key properties of 2-[[(2,2-dimethylcyclopropyl)amino]methyl]-1-benzofuran-3-carboxylic acid?
2-[[(2,2-dimethylcyclopropyl)amino]methyl]-1-benzofuran-3-carboxylic acid has a molecular weight of 259.30 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2,2-dimethylcyclopropyl)amino]methyl]-1-benzofuran-3-carboxylic acid is sourced from PubChem (CID 103244121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).