3-(1-benzofuran-3-ylmethylamino)benzoic acid

C16H13NO3 — CID 80701632

IUPAC3-(1-benzofuran-3-ylmethylamino)benzoic acid
SMILESO=C(O)c1cccc(NCc2coc3ccccc23)c1
InChIInChI=1S/C16H13NO3/c18-16(19)11-4-3-5-13(8-11)17-9-12-10-20-15-7-2-1-6-14(12)15/h1-8,10,17H,9H2,(H,18,19)
InChIKeyDPZYGCIRPFTOOH-UHFFFAOYSA-N
MW267.28 g/mol
LogP3.74
Rot. Bonds4

About 3-(1-benzofuran-3-ylmethylamino)benzoic acid

3-(1-benzofuran-3-ylmethylamino)benzoic acid (PubChem CID 80701632) has the molecular formula C16H13NO3 and a molecular weight of 267.28 g/mol. Its IUPAC name is 3-(1-benzofuran-3-ylmethylamino)benzoic acid.

Molecular Properties

Compound Name3-(1-benzofuran-3-ylmethylamino)benzoic acid
PubChem CID80701632
Molecular FormulaC16H13NO3
Molecular Weight267.28 g/mol
Exact Mass267.09
IUPAC Name3-(1-benzofuran-3-ylmethylamino)benzoic acid
SMILESO=C(O)c1cccc(NCc2coc3ccccc23)c1
InChIInChI=1S/C16H13NO3/c18-16(19)11-4-3-5-13(8-11)17-9-12-10-20-15-7-2-1-6-14(12)15/h1-8,10,17H,9H2,(H,18,19)
InChIKeyDPZYGCIRPFTOOH-UHFFFAOYSA-N
XLogP3.74
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-benzofuran-3-ylmethyl)-3-[(dimethylamino)methyl]aniline
CID 80700341
3-[[3-(trifluoromethyl)anilino]methyl]chromen-4-one
CID 175346949
N-(1-benzofuran-3-ylmethyl)-1,3-benzodioxol-5-amine
CID 80700752
3-(1-benzofuran-3-ylmethylamino)-4-chlorobenzamide
CID 80700592
N-(1-benzofuran-3-ylmethyl)-4-bromo-3-nitroaniline
CID 80700535
N-(1-benzofuran-3-ylmethyl)quinolin-6-amine
CID 80700880
methyl 2-(1-benzofuran-3-ylmethylamino)-2-methylpropanoate
CID 80700686
2-(1-benzofuran-3-yl)-N-(3-fluorophenyl)acetamide
CID 110862760
3-(benzylamino)benzoic acid;3-(benzylamino)-N-propan-2-ylbenzamide
CID 158813508
(2S)-2-amino-3-(1-benzofuran-3-yl)-2-methylpropanoic acid
CID 121229043
3-(ethylaminomethyl)-1-benzofuran-6-carboxylic acid
CID 117177757
3-(2-phenylpropylamino)benzoic acid
CID 43139349

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzofuran-3-ylmethylamino)benzoic acid?
The IUPAC name of 3-(1-benzofuran-3-ylmethylamino)benzoic acid (CID 80701632) is 3-(1-benzofuran-3-ylmethylamino)benzoic acid.
What is the SMILES notation for 3-(1-benzofuran-3-ylmethylamino)benzoic acid?
The canonical SMILES for 3-(1-benzofuran-3-ylmethylamino)benzoic acid is O=C(O)c1cccc(NCc2coc3ccccc23)c1.
What is the InChIKey of 3-(1-benzofuran-3-ylmethylamino)benzoic acid?
The InChIKey is DPZYGCIRPFTOOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO3/c18-16(19)11-4-3-5-13(8-11)17-9-12-10-20-15-7-2-1-6-14(12)15/h1-8,10,17H,9H2,(H,18,19).
What are the key properties of 3-(1-benzofuran-3-ylmethylamino)benzoic acid?
3-(1-benzofuran-3-ylmethylamino)benzoic acid has a molecular weight of 267.28 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzofuran-3-ylmethylamino)benzoic acid is sourced from PubChem (CID 80701632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).