2-[(cyclopropylmethylamino)methyl]-1-benzofuran-3-carboxylic acid

C14H15NO3 — CID 103231163

IUPAC2-[(cyclopropylmethylamino)methyl]-1-benzofuran-3-carboxylic acid
SMILESO=C(O)c1c(CNCC2CC2)oc2ccccc12
InChIInChI=1S/C14H15NO3/c16-14(17)13-10-3-1-2-4-11(10)18-12(13)8-15-7-9-5-6-9/h1-4,9,15H,5-8H2,(H,16,17)
InChIKeyAYMPJYMRFNBVPH-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.63
Rot. Bonds5

About 2-[(cyclopropylmethylamino)methyl]-1-benzofuran-3-carboxylic acid

2-[(cyclopropylmethylamino)methyl]-1-benzofuran-3-carboxylic acid (PubChem CID 103231163) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is 2-[(cyclopropylmethylamino)methyl]-1-benzofuran-3-carboxylic acid.

Molecular Properties

Compound Name2-[(cyclopropylmethylamino)methyl]-1-benzofuran-3-carboxylic acid
PubChem CID103231163
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name2-[(cyclopropylmethylamino)methyl]-1-benzofuran-3-carboxylic acid
SMILESO=C(O)c1c(CNCC2CC2)oc2ccccc12
InChIInChI=1S/C14H15NO3/c16-14(17)13-10-3-1-2-4-11(10)18-12(13)8-15-7-9-5-6-9/h1-4,9,15H,5-8H2,(H,16,17)
InChIKeyAYMPJYMRFNBVPH-UHFFFAOYSA-N
XLogP2.63
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[3-(2-hydroxyethoxy)propylamino]methyl]-1-benzofuran-3-carboxylic acid
CID 106305518
2-[(thian-4-ylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103267357
2-[[(4-methylcyclohexyl)amino]methyl]-1-benzofuran-3-carboxylic acid
CID 103234011
2-[(3,3,3-trifluoropropylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103250348
2-[(2,3-dimethylbutylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103254414
2-[(thiophen-2-ylmethylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103237396
2-[[(1-methylpiperidin-4-yl)amino]methyl]-1-benzofuran-3-carboxylic acid
CID 103237803
2-[[(2,2-dimethylcyclopropyl)amino]methyl]-1-benzofuran-3-carboxylic acid
CID 103244121
2-[[2-(2-amino-2-oxoethoxy)ethylamino]methyl]-1-benzofuran-3-carboxylic acid
CID 106238438
2-[[(3-methylcyclopentyl)amino]methyl]-1-benzofuran-3-carboxylic acid
CID 103266888
2-[[(2-methyloxolan-3-yl)amino]methyl]-1-benzofuran-3-carboxylic acid
CID 103261797
2-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]-1-benzofuran-3-carboxylic acid
CID 103265358

Frequently Asked Questions

What is the IUPAC name of 2-[(cyclopropylmethylamino)methyl]-1-benzofuran-3-carboxylic acid?
The IUPAC name of 2-[(cyclopropylmethylamino)methyl]-1-benzofuran-3-carboxylic acid (CID 103231163) is 2-[(cyclopropylmethylamino)methyl]-1-benzofuran-3-carboxylic acid.
What is the SMILES notation for 2-[(cyclopropylmethylamino)methyl]-1-benzofuran-3-carboxylic acid?
The canonical SMILES for 2-[(cyclopropylmethylamino)methyl]-1-benzofuran-3-carboxylic acid is O=C(O)c1c(CNCC2CC2)oc2ccccc12.
What is the InChIKey of 2-[(cyclopropylmethylamino)methyl]-1-benzofuran-3-carboxylic acid?
The InChIKey is AYMPJYMRFNBVPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c16-14(17)13-10-3-1-2-4-11(10)18-12(13)8-15-7-9-5-6-9/h1-4,9,15H,5-8H2,(H,16,17).
What are the key properties of 2-[(cyclopropylmethylamino)methyl]-1-benzofuran-3-carboxylic acid?
2-[(cyclopropylmethylamino)methyl]-1-benzofuran-3-carboxylic acid has a molecular weight of 245.28 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(cyclopropylmethylamino)methyl]-1-benzofuran-3-carboxylic acid is sourced from PubChem (CID 103231163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).