3-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]benzoic acid

C16H14BrNO3 — CID 102823323

IUPAC3-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]benzoic acid
SMILESO=C(O)c1cccc(NCc2cc(Br)cc3c2OCC3)c1
InChIInChI=1S/C16H14BrNO3/c17-13-6-10-4-5-21-15(10)12(7-13)9-18-14-3-1-2-11(8-14)16(19)20/h1-3,6-8,18H,4-5,9H2,(H,19,20)
InChIKeyAJSAUHZPYAABCJ-UHFFFAOYSA-N
MW348.20 g/mol
LogP3.69
Rot. Bonds4

About 3-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]benzoic acid

3-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]benzoic acid (PubChem CID 102823323) has the molecular formula C16H14BrNO3 and a molecular weight of 348.20 g/mol. Its IUPAC name is 3-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]benzoic acid.

Molecular Properties

Compound Name3-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]benzoic acid
PubChem CID102823323
Molecular FormulaC16H14BrNO3
Molecular Weight348.20 g/mol
Exact Mass347.02
IUPAC Name3-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]benzoic acid
SMILESO=C(O)c1cccc(NCc2cc(Br)cc3c2OCC3)c1
InChIInChI=1S/C16H14BrNO3/c17-13-6-10-4-5-21-15(10)12(7-13)9-18-14-3-1-2-11(8-14)16(19)20/h1-3,6-8,18H,4-5,9H2,(H,19,20)
InChIKeyAJSAUHZPYAABCJ-UHFFFAOYSA-N
XLogP3.69
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.20
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]benzene-1,3-diamine
CID 104702026
5-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]pyridine-2-carboxylic acid
CID 104703042
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-fluorobenzamide
CID 104702761
2-bromo-4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]benzonitrile
CID 107276684
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-hydroxybenzamide
CID 104702882
5-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3,3-dimethylpentanoic acid
CID 104541947
2-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]benzene-1,2-diamine
CID 104701992
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3,3-dimethylpentan-2-one
CID 115796917
(2S)-2-amino-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3,3-dimethylbutanamide
CID 104702531
2-amino-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3,3,3-trifluoro-2-methylpropanamide
CID 104702554
2-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-6-chlorobenzonitrile
CID 104702657
5-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-N-methylpyridine-3,5-diamine
CID 104703615

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]benzoic acid?
The IUPAC name of 3-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]benzoic acid (CID 102823323) is 3-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]benzoic acid.
What is the SMILES notation for 3-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]benzoic acid?
The canonical SMILES for 3-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]benzoic acid is O=C(O)c1cccc(NCc2cc(Br)cc3c2OCC3)c1.
What is the InChIKey of 3-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]benzoic acid?
The InChIKey is AJSAUHZPYAABCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNO3/c17-13-6-10-4-5-21-15(10)12(7-13)9-18-14-3-1-2-11(8-14)16(19)20/h1-3,6-8,18H,4-5,9H2,(H,19,20).
What are the key properties of 3-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]benzoic acid?
3-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]benzoic acid has a molecular weight of 348.20 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]benzoic acid is sourced from PubChem (CID 102823323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).