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

C17H19NO3 — CID 103247350

IUPAC3-[(dicyclopropylmethylamino)methyl]-1-benzofuran-2-carboxylic acid
SMILESO=C(O)c1oc2ccccc2c1CNC(C1CC1)C1CC1
InChIInChI=1S/C17H19NO3/c19-17(20)16-13(12-3-1-2-4-14(12)21-16)9-18-15(10-5-6-10)11-7-8-11/h1-4,10-11,15,18H,5-9H2,(H,19,20)
InChIKeyMEHVPHVCXISLLN-UHFFFAOYSA-N
MW285.34 g/mol
LogP3.41
Rot. Bonds6

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

3-[(dicyclopropylmethylamino)methyl]-1-benzofuran-2-carboxylic acid (PubChem CID 103247350) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is 3-[(dicyclopropylmethylamino)methyl]-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name3-[(dicyclopropylmethylamino)methyl]-1-benzofuran-2-carboxylic acid
PubChem CID103247350
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Name3-[(dicyclopropylmethylamino)methyl]-1-benzofuran-2-carboxylic acid
SMILESO=C(O)c1oc2ccccc2c1CNC(C1CC1)C1CC1
InChIInChI=1S/C17H19NO3/c19-17(20)16-13(12-3-1-2-4-14(12)21-16)9-18-15(10-5-6-10)11-7-8-11/h1-4,10-11,15,18H,5-9H2,(H,19,20)
InChIKeyMEHVPHVCXISLLN-UHFFFAOYSA-N
XLogP3.41
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(oxan-4-ylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103239302
3-[(4-hydroxypentan-2-ylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103263679
3-[(thiolan-3-ylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103268972
3-[(morpholin-4-ylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103261025
3-[(pent-1-yn-3-ylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 106231848
3-[(piperidin-1-ylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103261159
3-[[(2,2,3,3-tetramethylcyclopropyl)amino]methyl]-1-benzofuran-2-carboxylic acid
CID 103256685
3-[[(1-methylpyrrolidin-3-yl)amino]methyl]-1-benzofuran-2-carboxylic acid
CID 103245535
3-(propylaminomethyl)-1-benzofuran-2-carboxylic acid
CID 103235081
3-[(1-thiophen-3-ylethylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103249708
3-[(thian-2-ylmethylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103257947
3-[(2,2,2-trifluoroethylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103235292

Frequently Asked Questions

What is the IUPAC name of 3-[(dicyclopropylmethylamino)methyl]-1-benzofuran-2-carboxylic acid?
The IUPAC name of 3-[(dicyclopropylmethylamino)methyl]-1-benzofuran-2-carboxylic acid (CID 103247350) is 3-[(dicyclopropylmethylamino)methyl]-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 3-[(dicyclopropylmethylamino)methyl]-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 3-[(dicyclopropylmethylamino)methyl]-1-benzofuran-2-carboxylic acid is O=C(O)c1oc2ccccc2c1CNC(C1CC1)C1CC1.
What is the InChIKey of 3-[(dicyclopropylmethylamino)methyl]-1-benzofuran-2-carboxylic acid?
The InChIKey is MEHVPHVCXISLLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3/c19-17(20)16-13(12-3-1-2-4-14(12)21-16)9-18-15(10-5-6-10)11-7-8-11/h1-4,10-11,15,18H,5-9H2,(H,19,20).
What are the key properties of 3-[(dicyclopropylmethylamino)methyl]-1-benzofuran-2-carboxylic acid?
3-[(dicyclopropylmethylamino)methyl]-1-benzofuran-2-carboxylic acid has a molecular weight of 285.34 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(dicyclopropylmethylamino)methyl]-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 103247350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).