2-(methylaminomethyl)-1-benzofuran-6-carboxylic acid

C11H11NO3 — CID 117179444

IUPAC2-(methylaminomethyl)-1-benzofuran-6-carboxylic acid
SMILESCNCc1cc2ccc(C(=O)O)cc2o1
InChIInChI=1S/C11H11NO3/c1-12-6-9-4-7-2-3-8(11(13)14)5-10(7)15-9/h2-5,12H,6H2,1H3,(H,13,14)
InChIKeyBQOJVDNPROGVIF-UHFFFAOYSA-N
MW205.21 g/mol
LogP1.85
Rot. Bonds3

About 2-(methylaminomethyl)-1-benzofuran-6-carboxylic acid

2-(methylaminomethyl)-1-benzofuran-6-carboxylic acid (PubChem CID 117179444) has the molecular formula C11H11NO3 and a molecular weight of 205.21 g/mol. Its IUPAC name is 2-(methylaminomethyl)-1-benzofuran-6-carboxylic acid.

Molecular Properties

Compound Name2-(methylaminomethyl)-1-benzofuran-6-carboxylic acid
PubChem CID117179444
Molecular FormulaC11H11NO3
Molecular Weight205.21 g/mol
Exact Mass205.07
IUPAC Name2-(methylaminomethyl)-1-benzofuran-6-carboxylic acid
SMILESCNCc1cc2ccc(C(=O)O)cc2o1
InChIInChI=1S/C11H11NO3/c1-12-6-9-4-7-2-3-8(11(13)14)5-10(7)15-9/h2-5,12H,6H2,1H3,(H,13,14)
InChIKeyBQOJVDNPROGVIF-UHFFFAOYSA-N
XLogP1.85
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-methoxyphenoxy)methyl]-1-benzofuran-6-carboxylic acid
CID 117179469
methyl 2-[2-(6-methoxycarbonyl-1-benzofuran-2-yl)ethyl]-1-benzofuran-6-carboxylate
CID 23655159
4-(1-benzofuran-2-ylmethylamino)-3-methylbenzoic acid
CID 43736002
2-[(2-fluorophenoxy)methyl]-1-benzofuran-6-carboxylic acid
CID 117179456
4-[5-(methylaminomethyl)furan-2-yl]benzoic acid
CID 17056061
methyl 2-[(dimethylamino)methyl]-1-benzofuran-6-carboxylate
CID 58897575
2-[2-[[(3S)-3-methoxypyrrolidine-1-carbonyl]amino]ethyl]-1-benzofuran-6-carboxylic acid
CID 167772979
3-methyl-4-(methylaminomethyl)benzoic acid
CID 117219353
3-[2-[(5,6-dimethyl-1-benzofuran-2-yl)methylamino]ethyl]benzoic acid
CID 167945324
2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxochromene-6-carboxylic acid
CID 126484786
methane;4-(methylaminomethyl)benzoic acid
CID 159753139
2-[2-oxo-7-(propylamino)chromen-3-yl]-1-benzofuran-6-carboxylic acid
CID 162712695

Frequently Asked Questions

What is the IUPAC name of 2-(methylaminomethyl)-1-benzofuran-6-carboxylic acid?
The IUPAC name of 2-(methylaminomethyl)-1-benzofuran-6-carboxylic acid (CID 117179444) is 2-(methylaminomethyl)-1-benzofuran-6-carboxylic acid.
What is the SMILES notation for 2-(methylaminomethyl)-1-benzofuran-6-carboxylic acid?
The canonical SMILES for 2-(methylaminomethyl)-1-benzofuran-6-carboxylic acid is CNCc1cc2ccc(C(=O)O)cc2o1.
What is the InChIKey of 2-(methylaminomethyl)-1-benzofuran-6-carboxylic acid?
The InChIKey is BQOJVDNPROGVIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3/c1-12-6-9-4-7-2-3-8(11(13)14)5-10(7)15-9/h2-5,12H,6H2,1H3,(H,13,14).
What are the key properties of 2-(methylaminomethyl)-1-benzofuran-6-carboxylic acid?
2-(methylaminomethyl)-1-benzofuran-6-carboxylic acid has a molecular weight of 205.21 g/mol, XLogP of 1.85, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylaminomethyl)-1-benzofuran-6-carboxylic acid is sourced from PubChem (CID 117179444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).