3-[2-[(5,6-dimethyl-1-benzofuran-2-yl)methylamino]ethyl]benzoic acid

C20H21NO3 — CID 167945324

IUPAC3-[2-[(5,6-dimethyl-1-benzofuran-2-yl)methylamino]ethyl]benzoic acid
SMILESCc1cc2cc(CNCCc3cccc(C(=O)O)c3)oc2cc1C
InChIInChI=1S/C20H21NO3/c1-13-8-17-11-18(24-19(17)9-14(13)2)12-21-7-6-15-4-3-5-16(10-15)20(22)23/h3-5,8-11,21H,6-7,12H2,1-2H3,(H,22,23)
InChIKeyHUBKIHGETFPXFN-UHFFFAOYSA-N
MW323.39 g/mol
LogP4.08
Rot. Bonds6

About 3-[2-[(5,6-dimethyl-1-benzofuran-2-yl)methylamino]ethyl]benzoic acid

3-[2-[(5,6-dimethyl-1-benzofuran-2-yl)methylamino]ethyl]benzoic acid (PubChem CID 167945324) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is 3-[2-[(5,6-dimethyl-1-benzofuran-2-yl)methylamino]ethyl]benzoic acid.

Molecular Properties

Compound Name3-[2-[(5,6-dimethyl-1-benzofuran-2-yl)methylamino]ethyl]benzoic acid
PubChem CID167945324
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Name3-[2-[(5,6-dimethyl-1-benzofuran-2-yl)methylamino]ethyl]benzoic acid
SMILESCc1cc2cc(CNCCc3cccc(C(=O)O)c3)oc2cc1C
InChIInChI=1S/C20H21NO3/c1-13-8-17-11-18(24-19(17)9-14(13)2)12-21-7-6-15-4-3-5-16(10-15)20(22)23/h3-5,8-11,21H,6-7,12H2,1-2H3,(H,22,23)
InChIKeyHUBKIHGETFPXFN-UHFFFAOYSA-N
XLogP4.08
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 54.08
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

3-[2-(carboxymethylamino)ethyl]benzoic acid
CID 177277751
2-[[(5,6-dimethyl-1-benzofuran-2-yl)methylamino]methyl]-2-ethylbutanoic acid
CID 122128947
3-[[2-(furan-2-yl)ethylamino]methyl]benzoic acid
CID 103242155
3-[2-[(2-methylphenyl)methylsulfonylamino]ethyl]benzoic acid
CID 166224462
3-[[2-(3-methylthiophen-2-yl)ethylamino]methyl]benzoic acid
CID 122032385
3-[[2-(4-bromophenyl)ethylamino]methyl]benzoic acid
CID 115221812
3-[2-[(2,2-difluoroacetyl)amino]ethyl]benzoic acid
CID 103513300
4-(1-benzofuran-2-ylmethylamino)-3-methylbenzoic acid
CID 43736002
3-[2-(2H-chromen-3-ylmethylamino)ethyl]benzoic acid
CID 166226898
3-(2-benzamidoethyl)benzoic acid;ethane
CID 91475554
2-(methylaminomethyl)-1-benzofuran-6-carboxylic acid
CID 117179444
3-[2-(ethoxycarbonylamino)ethyl]benzoic acid
CID 63794940

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(5,6-dimethyl-1-benzofuran-2-yl)methylamino]ethyl]benzoic acid?
The IUPAC name of 3-[2-[(5,6-dimethyl-1-benzofuran-2-yl)methylamino]ethyl]benzoic acid (CID 167945324) is 3-[2-[(5,6-dimethyl-1-benzofuran-2-yl)methylamino]ethyl]benzoic acid.
What is the SMILES notation for 3-[2-[(5,6-dimethyl-1-benzofuran-2-yl)methylamino]ethyl]benzoic acid?
The canonical SMILES for 3-[2-[(5,6-dimethyl-1-benzofuran-2-yl)methylamino]ethyl]benzoic acid is Cc1cc2cc(CNCCc3cccc(C(=O)O)c3)oc2cc1C.
What is the InChIKey of 3-[2-[(5,6-dimethyl-1-benzofuran-2-yl)methylamino]ethyl]benzoic acid?
The InChIKey is HUBKIHGETFPXFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3/c1-13-8-17-11-18(24-19(17)9-14(13)2)12-21-7-6-15-4-3-5-16(10-15)20(22)23/h3-5,8-11,21H,6-7,12H2,1-2H3,(H,22,23).
What are the key properties of 3-[2-[(5,6-dimethyl-1-benzofuran-2-yl)methylamino]ethyl]benzoic acid?
3-[2-[(5,6-dimethyl-1-benzofuran-2-yl)methylamino]ethyl]benzoic acid has a molecular weight of 323.39 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(5,6-dimethyl-1-benzofuran-2-yl)methylamino]ethyl]benzoic acid is sourced from PubChem (CID 167945324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).