4-(2,3-dihydro-1-benzofuran-2-ylmethylamino)benzoic acid

C16H15NO3 — CID 62233384

IUPAC4-(2,3-dihydro-1-benzofuran-2-ylmethylamino)benzoic acid
SMILESO=C(O)c1ccc(NCC2Cc3ccccc3O2)cc1
InChIInChI=1S/C16H15NO3/c18-16(19)11-5-7-13(8-6-11)17-10-14-9-12-3-1-2-4-15(12)20-14/h1-8,14,17H,9-10H2,(H,18,19)
InChIKeySTGAHFQIOZLBGA-UHFFFAOYSA-N
MW269.30 g/mol
LogP2.80
Rot. Bonds4

About 4-(2,3-dihydro-1-benzofuran-2-ylmethylamino)benzoic acid

4-(2,3-dihydro-1-benzofuran-2-ylmethylamino)benzoic acid (PubChem CID 62233384) has the molecular formula C16H15NO3 and a molecular weight of 269.30 g/mol. Its IUPAC name is 4-(2,3-dihydro-1-benzofuran-2-ylmethylamino)benzoic acid.

Molecular Properties

Compound Name4-(2,3-dihydro-1-benzofuran-2-ylmethylamino)benzoic acid
PubChem CID62233384
Molecular FormulaC16H15NO3
Molecular Weight269.30 g/mol
Exact Mass269.11
IUPAC Name4-(2,3-dihydro-1-benzofuran-2-ylmethylamino)benzoic acid
SMILESO=C(O)c1ccc(NCC2Cc3ccccc3O2)cc1
InChIInChI=1S/C16H15NO3/c18-16(19)11-5-7-13(8-6-11)17-10-14-9-12-3-1-2-4-15(12)20-14/h1-8,14,17H,9-10H2,(H,18,19)
InChIKeySTGAHFQIOZLBGA-UHFFFAOYSA-N
XLogP2.80
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,3-dihydro-1-benzofuran-2-ylmethyl)aniline
CID 54888631
1-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-4-N-phenylbenzene-1,4-diamine
CID 110179031
4-(2,3-dihydro-1-benzofuran-2-ylmethylamino)pyridine-2-carboxylic acid
CID 62233203
5-(2,3-dihydro-1-benzofuran-2-ylmethylamino)furan-2-carboxylic acid
CID 62233383
4-(chloromethyl)-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)aniline
CID 66365408
propan-2-yl N-[[4-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methylamino]phenyl]methyl]carbamate
CID 124843929
2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-6-fluorobenzoic acid
CID 79517954
3-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-3-oxopropanoic acid
CID 62229922
4-bromo-2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)benzoic acid
CID 114907271
4-amino-3-(2,3-dihydro-1-benzofuran-2-ylmethylamino)benzamide
CID 63356612
2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-6-methylpyridine-3-carboxylic acid
CID 62710131
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2,2-diphenylacetamide
CID 71897392

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1-benzofuran-2-ylmethylamino)benzoic acid?
The IUPAC name of 4-(2,3-dihydro-1-benzofuran-2-ylmethylamino)benzoic acid (CID 62233384) is 4-(2,3-dihydro-1-benzofuran-2-ylmethylamino)benzoic acid.
What is the SMILES notation for 4-(2,3-dihydro-1-benzofuran-2-ylmethylamino)benzoic acid?
The canonical SMILES for 4-(2,3-dihydro-1-benzofuran-2-ylmethylamino)benzoic acid is O=C(O)c1ccc(NCC2Cc3ccccc3O2)cc1.
What is the InChIKey of 4-(2,3-dihydro-1-benzofuran-2-ylmethylamino)benzoic acid?
The InChIKey is STGAHFQIOZLBGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3/c18-16(19)11-5-7-13(8-6-11)17-10-14-9-12-3-1-2-4-15(12)20-14/h1-8,14,17H,9-10H2,(H,18,19).
What are the key properties of 4-(2,3-dihydro-1-benzofuran-2-ylmethylamino)benzoic acid?
4-(2,3-dihydro-1-benzofuran-2-ylmethylamino)benzoic acid has a molecular weight of 269.30 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1-benzofuran-2-ylmethylamino)benzoic acid is sourced from PubChem (CID 62233384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).