3-[[2-(furan-2-yl)ethylamino]methyl]benzoic acid

C14H15NO3 — CID 103242155

IUPAC3-[[2-(furan-2-yl)ethylamino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CNCCc2ccco2)c1
InChIInChI=1S/C14H15NO3/c16-14(17)12-4-1-3-11(9-12)10-15-7-6-13-5-2-8-18-13/h1-5,8-9,15H,6-7,10H2,(H,16,17)
InChIKeyIOZZKVVQERRCCZ-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.31
Rot. Bonds6

About 3-[[2-(furan-2-yl)ethylamino]methyl]benzoic acid

3-[[2-(furan-2-yl)ethylamino]methyl]benzoic acid (PubChem CID 103242155) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is 3-[[2-(furan-2-yl)ethylamino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[2-(furan-2-yl)ethylamino]methyl]benzoic acid
PubChem CID103242155
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name3-[[2-(furan-2-yl)ethylamino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CNCCc2ccco2)c1
InChIInChI=1S/C14H15NO3/c16-14(17)12-4-1-3-11(9-12)10-15-7-6-13-5-2-8-18-13/h1-5,8-9,15H,6-7,10H2,(H,16,17)
InChIKeyIOZZKVVQERRCCZ-UHFFFAOYSA-N
XLogP2.31
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[[2-(4-bromophenyl)ethylamino]methyl]benzoic acid
CID 115221812
N-[[3-(difluoromethyl)phenyl]methyl]-2-(furan-2-yl)ethanamine
CID 113328695
3-[(but-3-ynylamino)methyl]benzoic acid
CID 103251109
5-[2-(furan-2-yl)ethylcarbamoyl]furan-3-carboxylic acid
CID 104607308
3-[[2-(2,4-dichlorophenyl)ethylamino]methyl]benzoic acid
CID 103233798
3-[[3-(furan-2-ylmethoxy)propylamino]methyl]benzamide
CID 60976249
3-[(2,2-difluoroethylamino)methyl]benzoic acid
CID 103260425
N-[(4-ethylphenyl)methyl]-2-(furan-2-yl)ethanamine
CID 43395380
3-[[2-(3-methylthiophen-2-yl)ethylamino]methyl]benzoic acid
CID 122032385
4-[[2-(furan-2-yl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103242182
3-[[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfinylmethyl]benzoic acid
CID 123109670
3-(furan-2-yl)-N-[[3-[[3-(furan-2-yl)propanoylamino]methyl]phenyl]methyl]propanamide
CID 86064144

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(furan-2-yl)ethylamino]methyl]benzoic acid?
The IUPAC name of 3-[[2-(furan-2-yl)ethylamino]methyl]benzoic acid (CID 103242155) is 3-[[2-(furan-2-yl)ethylamino]methyl]benzoic acid.
What is the SMILES notation for 3-[[2-(furan-2-yl)ethylamino]methyl]benzoic acid?
The canonical SMILES for 3-[[2-(furan-2-yl)ethylamino]methyl]benzoic acid is O=C(O)c1cccc(CNCCc2ccco2)c1.
What is the InChIKey of 3-[[2-(furan-2-yl)ethylamino]methyl]benzoic acid?
The InChIKey is IOZZKVVQERRCCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c16-14(17)12-4-1-3-11(9-12)10-15-7-6-13-5-2-8-18-13/h1-5,8-9,15H,6-7,10H2,(H,16,17).
What are the key properties of 3-[[2-(furan-2-yl)ethylamino]methyl]benzoic acid?
3-[[2-(furan-2-yl)ethylamino]methyl]benzoic acid has a molecular weight of 245.28 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(furan-2-yl)ethylamino]methyl]benzoic acid is sourced from PubChem (CID 103242155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).