4-(1-benzofuran-2-ylmethylamino)-3-methylbenzoic acid

C17H15NO3 — CID 43736002

IUPAC4-(1-benzofuran-2-ylmethylamino)-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1NCc1cc2ccccc2o1
InChIInChI=1S/C17H15NO3/c1-11-8-13(17(19)20)6-7-15(11)18-10-14-9-12-4-2-3-5-16(12)21-14/h2-9,18H,10H2,1H3,(H,19,20)
InChIKeyMTGXGWHWHVVWDU-UHFFFAOYSA-N
MW281.31 g/mol
LogP4.05
Rot. Bonds4

About 4-(1-benzofuran-2-ylmethylamino)-3-methylbenzoic acid

4-(1-benzofuran-2-ylmethylamino)-3-methylbenzoic acid (PubChem CID 43736002) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is 4-(1-benzofuran-2-ylmethylamino)-3-methylbenzoic acid.

Molecular Properties

Compound Name4-(1-benzofuran-2-ylmethylamino)-3-methylbenzoic acid
PubChem CID43736002
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Name4-(1-benzofuran-2-ylmethylamino)-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1NCc1cc2ccccc2o1
InChIInChI=1S/C17H15NO3/c1-11-8-13(17(19)20)6-7-15(11)18-10-14-9-12-4-2-3-5-16(12)21-14/h2-9,18H,10H2,1H3,(H,19,20)
InChIKeyMTGXGWHWHVVWDU-UHFFFAOYSA-N
XLogP4.05
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(1-benzofuran-2-ylmethylamino)-3-methylbenzoic acid?
The IUPAC name of 4-(1-benzofuran-2-ylmethylamino)-3-methylbenzoic acid (CID 43736002) is 4-(1-benzofuran-2-ylmethylamino)-3-methylbenzoic acid.
What is the SMILES notation for 4-(1-benzofuran-2-ylmethylamino)-3-methylbenzoic acid?
The canonical SMILES for 4-(1-benzofuran-2-ylmethylamino)-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1NCc1cc2ccccc2o1.
What is the InChIKey of 4-(1-benzofuran-2-ylmethylamino)-3-methylbenzoic acid?
The InChIKey is MTGXGWHWHVVWDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3/c1-11-8-13(17(19)20)6-7-15(11)18-10-14-9-12-4-2-3-5-16(12)21-14/h2-9,18H,10H2,1H3,(H,19,20).
What are the key properties of 4-(1-benzofuran-2-ylmethylamino)-3-methylbenzoic acid?
4-(1-benzofuran-2-ylmethylamino)-3-methylbenzoic acid has a molecular weight of 281.31 g/mol, XLogP of 4.05, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzofuran-2-ylmethylamino)-3-methylbenzoic acid is sourced from PubChem (CID 43736002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).