3-[[(2-methyl-1-benzofuran-3-yl)methylamino]methyl]benzoic acid

C18H17NO3 — CID 167810781

IUPAC3-[[(2-methyl-1-benzofuran-3-yl)methylamino]methyl]benzoic acid
SMILESCc1oc2ccccc2c1CNCc1cccc(C(=O)O)c1
InChIInChI=1S/C18H17NO3/c1-12-16(15-7-2-3-8-17(15)22-12)11-19-10-13-5-4-6-14(9-13)18(20)21/h2-9,19H,10-11H2,1H3,(H,20,21)
InChIKeyHIILUZMMDUAYGY-UHFFFAOYSA-N
MW295.34 g/mol
LogP3.73
Rot. Bonds5

About 3-[[(2-methyl-1-benzofuran-3-yl)methylamino]methyl]benzoic acid

3-[[(2-methyl-1-benzofuran-3-yl)methylamino]methyl]benzoic acid (PubChem CID 167810781) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is 3-[[(2-methyl-1-benzofuran-3-yl)methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(2-methyl-1-benzofuran-3-yl)methylamino]methyl]benzoic acid
PubChem CID167810781
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Name3-[[(2-methyl-1-benzofuran-3-yl)methylamino]methyl]benzoic acid
SMILESCc1oc2ccccc2c1CNCc1cccc(C(=O)O)c1
InChIInChI=1S/C18H17NO3/c1-12-16(15-7-2-3-8-17(15)22-12)11-19-10-13-5-4-6-14(9-13)18(20)21/h2-9,19H,10-11H2,1H3,(H,20,21)
InChIKeyHIILUZMMDUAYGY-UHFFFAOYSA-N
XLogP3.73
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[[(2-methyl-1-benzofuran-3-yl)methylamino]methyl]phenyl]methanol
CID 107230098
3-[[[2-(3-methylphenyl)acetyl]amino]methyl]benzoic acid
CID 62388861
3-[[(4-fluoro-3-methylphenyl)methylamino]methyl]benzoic acid
CID 84761697
3-(benzamidomethyl)benzoic acid;ethane
CID 90875099
3-[(propanoylamino)methyl]benzoic acid
CID 20745849
3-[[[4-(aminomethyl)phenyl]methylamino]methyl]benzoic acid
CID 168845585
4-methyl-2-[[(2-methyl-1-benzofuran-3-yl)methylamino]methyl]pentanoic acid
CID 122073193
3-[[(3-propan-2-ylphenyl)methylamino]methyl]benzoic acid
CID 122033043
2,2-difluoro-3-[(2-methyl-1-benzofuran-3-yl)methylamino]propan-1-ol
CID 113462728
3-[(butanoylamino)methyl]benzoic acid
CID 60895851
3-[[(2-hydroxy-5-methylphenyl)methylamino]methyl]benzoic acid
CID 84761692
3-[[[2-(methylamino)acetyl]amino]methyl]benzoic acid
CID 61162466

Frequently Asked Questions

What is the IUPAC name of 3-[[(2-methyl-1-benzofuran-3-yl)methylamino]methyl]benzoic acid?
The IUPAC name of 3-[[(2-methyl-1-benzofuran-3-yl)methylamino]methyl]benzoic acid (CID 167810781) is 3-[[(2-methyl-1-benzofuran-3-yl)methylamino]methyl]benzoic acid.
What is the SMILES notation for 3-[[(2-methyl-1-benzofuran-3-yl)methylamino]methyl]benzoic acid?
The canonical SMILES for 3-[[(2-methyl-1-benzofuran-3-yl)methylamino]methyl]benzoic acid is Cc1oc2ccccc2c1CNCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[(2-methyl-1-benzofuran-3-yl)methylamino]methyl]benzoic acid?
The InChIKey is HIILUZMMDUAYGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3/c1-12-16(15-7-2-3-8-17(15)22-12)11-19-10-13-5-4-6-14(9-13)18(20)21/h2-9,19H,10-11H2,1H3,(H,20,21).
What are the key properties of 3-[[(2-methyl-1-benzofuran-3-yl)methylamino]methyl]benzoic acid?
3-[[(2-methyl-1-benzofuran-3-yl)methylamino]methyl]benzoic acid has a molecular weight of 295.34 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2-methyl-1-benzofuran-3-yl)methylamino]methyl]benzoic acid is sourced from PubChem (CID 167810781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).