2-[5-(2-aminoethyl)furan-2-yl]benzoic acid

C13H13NO3 — CID 170888008

IUPAC2-[5-(2-aminoethyl)furan-2-yl]benzoic acid
SMILESNCCc1ccc(-c2ccccc2C(=O)O)o1
InChIInChI=1S/C13H13NO3/c14-8-7-9-5-6-12(17-9)10-3-1-2-4-11(10)13(15)16/h1-6H,7-8,14H2,(H,15,16)
InChIKeyCXBCZBIZPDQYRJ-UHFFFAOYSA-N
MW231.25 g/mol
LogP2.15
Rot. Bonds4

About 2-[5-(2-aminoethyl)furan-2-yl]benzoic acid

2-[5-(2-aminoethyl)furan-2-yl]benzoic acid (PubChem CID 170888008) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is 2-[5-(2-aminoethyl)furan-2-yl]benzoic acid.

Molecular Properties

Compound Name2-[5-(2-aminoethyl)furan-2-yl]benzoic acid
PubChem CID170888008
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name2-[5-(2-aminoethyl)furan-2-yl]benzoic acid
SMILESNCCc1ccc(-c2ccccc2C(=O)O)o1
InChIInChI=1S/C13H13NO3/c14-8-7-9-5-6-12(17-9)10-3-1-2-4-11(10)13(15)16/h1-6H,7-8,14H2,(H,15,16)
InChIKeyCXBCZBIZPDQYRJ-UHFFFAOYSA-N
XLogP2.15
TPSA76.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-aminoethyl)furan-2-yl]benzoic acid?
The IUPAC name of 2-[5-(2-aminoethyl)furan-2-yl]benzoic acid (CID 170888008) is 2-[5-(2-aminoethyl)furan-2-yl]benzoic acid.
What is the SMILES notation for 2-[5-(2-aminoethyl)furan-2-yl]benzoic acid?
The canonical SMILES for 2-[5-(2-aminoethyl)furan-2-yl]benzoic acid is NCCc1ccc(-c2ccccc2C(=O)O)o1.
What is the InChIKey of 2-[5-(2-aminoethyl)furan-2-yl]benzoic acid?
The InChIKey is CXBCZBIZPDQYRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c14-8-7-9-5-6-12(17-9)10-3-1-2-4-11(10)13(15)16/h1-6H,7-8,14H2,(H,15,16).
What are the key properties of 2-[5-(2-aminoethyl)furan-2-yl]benzoic acid?
2-[5-(2-aminoethyl)furan-2-yl]benzoic acid has a molecular weight of 231.25 g/mol, XLogP of 2.15, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-aminoethyl)furan-2-yl]benzoic acid is sourced from PubChem (CID 170888008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).