2-[[1-(2,5-dimethylfuran-3-yl)ethylamino]methyl]benzoic acid

C16H19NO3 — CID 103246125

IUPAC2-[[1-(2,5-dimethylfuran-3-yl)ethylamino]methyl]benzoic acid
SMILESCc1cc(C(C)NCc2ccccc2C(=O)O)c(C)o1
InChIInChI=1S/C16H19NO3/c1-10-8-15(12(3)20-10)11(2)17-9-13-6-4-5-7-14(13)16(18)19/h4-8,11,17H,9H2,1-3H3,(H,18,19)
InChIKeyUSTDNXFACUJFCI-UHFFFAOYSA-N
MW273.33 g/mol
LogP3.45
Rot. Bonds5

About 2-[[1-(2,5-dimethylfuran-3-yl)ethylamino]methyl]benzoic acid

2-[[1-(2,5-dimethylfuran-3-yl)ethylamino]methyl]benzoic acid (PubChem CID 103246125) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is 2-[[1-(2,5-dimethylfuran-3-yl)ethylamino]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[1-(2,5-dimethylfuran-3-yl)ethylamino]methyl]benzoic acid
PubChem CID103246125
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name2-[[1-(2,5-dimethylfuran-3-yl)ethylamino]methyl]benzoic acid
SMILESCc1cc(C(C)NCc2ccccc2C(=O)O)c(C)o1
InChIInChI=1S/C16H19NO3/c1-10-8-15(12(3)20-10)11(2)17-9-13-6-4-5-7-14(13)16(18)19/h4-8,11,17H,9H2,1-3H3,(H,18,19)
InChIKeyUSTDNXFACUJFCI-UHFFFAOYSA-N
XLogP3.45
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[[(1R)-1-(2-methylphenyl)ethyl]amino]methyl]benzoic acid
CID 103258145
2-[5-[[1-(2,5-dimethylfuran-3-yl)ethylamino]methyl]thiophen-2-yl]acetic acid
CID 82894802
N-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-(2,5-dimethylfuran-3-yl)ethanamine
CID 43121384
2-[[[(1S)-1-(4-methylphenyl)ethyl]amino]methyl]benzoic acid
CID 103258886
2-[(5-methylhexan-2-ylamino)methyl]benzoic acid
CID 103252215
2-[(1-hydroxypropan-2-ylamino)methyl]benzoic acid
CID 103238312
2-[[[(1S)-1-(3-fluorophenyl)ethyl]amino]methyl]benzoic acid
CID 103258765
3-[[1-(2,5-dimethylfuran-3-yl)ethylamino]methyl]-2-fluorobenzonitrile
CID 104579159
N-[1-(2,5-dimethylfuran-3-yl)ethyl]-2-iodobenzamide
CID 47442999
N-(2,3-dihydro-1H-indol-7-ylmethyl)-1-(2,5-dimethylfuran-3-yl)ethanamine
CID 80649702
3-[[1-(2,5-dimethylfuran-3-yl)ethylamino]methyl]-N,N-dimethylbenzamide
CID 86789732
2-[(but-3-en-2-ylamino)methyl]benzoic acid
CID 103264945

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2,5-dimethylfuran-3-yl)ethylamino]methyl]benzoic acid?
The IUPAC name of 2-[[1-(2,5-dimethylfuran-3-yl)ethylamino]methyl]benzoic acid (CID 103246125) is 2-[[1-(2,5-dimethylfuran-3-yl)ethylamino]methyl]benzoic acid.
What is the SMILES notation for 2-[[1-(2,5-dimethylfuran-3-yl)ethylamino]methyl]benzoic acid?
The canonical SMILES for 2-[[1-(2,5-dimethylfuran-3-yl)ethylamino]methyl]benzoic acid is Cc1cc(C(C)NCc2ccccc2C(=O)O)c(C)o1.
What is the InChIKey of 2-[[1-(2,5-dimethylfuran-3-yl)ethylamino]methyl]benzoic acid?
The InChIKey is USTDNXFACUJFCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-10-8-15(12(3)20-10)11(2)17-9-13-6-4-5-7-14(13)16(18)19/h4-8,11,17H,9H2,1-3H3,(H,18,19).
What are the key properties of 2-[[1-(2,5-dimethylfuran-3-yl)ethylamino]methyl]benzoic acid?
2-[[1-(2,5-dimethylfuran-3-yl)ethylamino]methyl]benzoic acid has a molecular weight of 273.33 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2,5-dimethylfuran-3-yl)ethylamino]methyl]benzoic acid is sourced from PubChem (CID 103246125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).