2-[(5-methylhexylamino)methyl]-1-benzofuran-3-carboxylic acid

C17H23NO3 — CID 103260634

IUPAC2-[(5-methylhexylamino)methyl]-1-benzofuran-3-carboxylic acid
SMILESCC(C)CCCCNCc1oc2ccccc2c1C(=O)O
InChIInChI=1S/C17H23NO3/c1-12(2)7-5-6-10-18-11-15-16(17(19)20)13-8-3-4-9-14(13)21-15/h3-4,8-9,12,18H,5-7,10-11H2,1-2H3,(H,19,20)
InChIKeyJMRGBZVBNREJKE-UHFFFAOYSA-N
MW289.38 g/mol
LogP4.05
Rot. Bonds8

About 2-[(5-methylhexylamino)methyl]-1-benzofuran-3-carboxylic acid

2-[(5-methylhexylamino)methyl]-1-benzofuran-3-carboxylic acid (PubChem CID 103260634) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 2-[(5-methylhexylamino)methyl]-1-benzofuran-3-carboxylic acid.

Molecular Properties

Compound Name2-[(5-methylhexylamino)methyl]-1-benzofuran-3-carboxylic acid
PubChem CID103260634
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name2-[(5-methylhexylamino)methyl]-1-benzofuran-3-carboxylic acid
SMILESCC(C)CCCCNCc1oc2ccccc2c1C(=O)O
InChIInChI=1S/C17H23NO3/c1-12(2)7-5-6-10-18-11-15-16(17(19)20)13-8-3-4-9-14(13)21-15/h3-4,8-9,12,18H,5-7,10-11H2,1-2H3,(H,19,20)
InChIKeyJMRGBZVBNREJKE-UHFFFAOYSA-N
XLogP4.05
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(3-methylsulfonylpropylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103242072
2-[(3-methylsulfinylpropylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103264990
2-[(pent-4-ynylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 106222662
2-[(2,3-dimethylbutylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103254414
2-[[3-(2-hydroxyethoxy)propylamino]methyl]-1-benzofuran-3-carboxylic acid
CID 106305518
2-[(2,3,3-trimethylbutylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103262302
2-[(4-methylpentan-2-ylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103237666
2-[(3,3,3-trifluoropropylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103250348
2-[(2-methylsulfinylpropylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103265730
2-[(cyclopropylmethylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103231163
2-[(1-methylsulfanylpropan-2-ylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103266113
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-[(5-methylhexylamino)methyl]-1-benzofuran-3-carboxylic acid?
The IUPAC name of 2-[(5-methylhexylamino)methyl]-1-benzofuran-3-carboxylic acid (CID 103260634) is 2-[(5-methylhexylamino)methyl]-1-benzofuran-3-carboxylic acid.
What is the SMILES notation for 2-[(5-methylhexylamino)methyl]-1-benzofuran-3-carboxylic acid?
The canonical SMILES for 2-[(5-methylhexylamino)methyl]-1-benzofuran-3-carboxylic acid is CC(C)CCCCNCc1oc2ccccc2c1C(=O)O.
What is the InChIKey of 2-[(5-methylhexylamino)methyl]-1-benzofuran-3-carboxylic acid?
The InChIKey is JMRGBZVBNREJKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-12(2)7-5-6-10-18-11-15-16(17(19)20)13-8-3-4-9-14(13)21-15/h3-4,8-9,12,18H,5-7,10-11H2,1-2H3,(H,19,20).
What are the key properties of 2-[(5-methylhexylamino)methyl]-1-benzofuran-3-carboxylic acid?
2-[(5-methylhexylamino)methyl]-1-benzofuran-3-carboxylic acid has a molecular weight of 289.38 g/mol, XLogP of 4.05, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methylhexylamino)methyl]-1-benzofuran-3-carboxylic acid is sourced from PubChem (CID 103260634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).