4-[5-[(oxolan-2-ylmethylamino)methyl]furan-2-yl]benzoic acid

C17H19NO4 — CID 17056052

IUPAC4-[5-[(oxolan-2-ylmethylamino)methyl]furan-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(CNCC3CCCO3)o2)cc1
InChIInChI=1S/C17H19NO4/c19-17(20)13-5-3-12(4-6-13)16-8-7-15(22-16)11-18-10-14-2-1-9-21-14/h3-8,14,18H,1-2,9-11H2,(H,19,20)
InChIKeyJYCHGCCYHZEPGC-UHFFFAOYSA-N
MW301.34 g/mol
LogP2.91
Rot. Bonds6

About 4-[5-[(oxolan-2-ylmethylamino)methyl]furan-2-yl]benzoic acid

4-[5-[(oxolan-2-ylmethylamino)methyl]furan-2-yl]benzoic acid (PubChem CID 17056052) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is 4-[5-[(oxolan-2-ylmethylamino)methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[(oxolan-2-ylmethylamino)methyl]furan-2-yl]benzoic acid
PubChem CID17056052
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Name4-[5-[(oxolan-2-ylmethylamino)methyl]furan-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(CNCC3CCCO3)o2)cc1
InChIInChI=1S/C17H19NO4/c19-17(20)13-5-3-12(4-6-13)16-8-7-15(22-16)11-18-10-14-2-1-9-21-14/h3-8,14,18H,1-2,9-11H2,(H,19,20)
InChIKeyJYCHGCCYHZEPGC-UHFFFAOYSA-N
XLogP2.91
TPSA71.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[5-[(oxolan-2-ylmethylamino)methyl]furan-2-yl]benzoic acid with MolForge

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Related Compounds

methyl 4-[5-[[[(2S)-oxolan-2-yl]methylamino]methyl]furan-2-yl]benzoate
CID 8636615
3-[5-[(oxolan-2-ylmethylamino)methyl]furan-2-yl]benzoic acid;hydrochloride
CID 17212805
N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-1-(oxolan-2-yl)methanamine
CID 4724559
4-[5-[[[(2R)-oxolan-2-yl]methylamino]methyl]-1,2,4-oxadiazol-3-yl]benzoic acid
CID 56757805
N-[(5-methylfuran-2-yl)methyl]-1-(oxolan-2-yl)methanamine;oxalic acid
CID 17052973
1-(oxolan-2-yl)-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]methanamine;hydrochloride
CID 17151637
5-[(oxolan-2-ylmethylamino)methyl]-1,2-oxazole-3-carboxylic acid
CID 103234752
4-[5-[[3-(methylamino)propylamino]methyl]furan-2-yl]benzoic acid
CID 17056120
5-[[2-(oxolan-2-yl)ethylamino]methyl]furan-2-carboxylic acid
CID 63317293
4-[5-[[(4-fluorophenyl)methylamino]methyl]furan-2-yl]benzoic acid;hydrochloride
CID 17056095
4-[5-[(E)-2-cyano-3-oxo-3-[[(2S)-oxolan-2-yl]methylamino]prop-1-enyl]furan-2-yl]benzoic acid
CID 1117814
1-(4-methylmorpholin-2-yl)-N-[(5-phenylfuran-2-yl)methyl]methanamine
CID 119123106

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(oxolan-2-ylmethylamino)methyl]furan-2-yl]benzoic acid?
The IUPAC name of 4-[5-[(oxolan-2-ylmethylamino)methyl]furan-2-yl]benzoic acid (CID 17056052) is 4-[5-[(oxolan-2-ylmethylamino)methyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-[(oxolan-2-ylmethylamino)methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 4-[5-[(oxolan-2-ylmethylamino)methyl]furan-2-yl]benzoic acid is O=C(O)c1ccc(-c2ccc(CNCC3CCCO3)o2)cc1.
What is the InChIKey of 4-[5-[(oxolan-2-ylmethylamino)methyl]furan-2-yl]benzoic acid?
The InChIKey is JYCHGCCYHZEPGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4/c19-17(20)13-5-3-12(4-6-13)16-8-7-15(22-16)11-18-10-14-2-1-9-21-14/h3-8,14,18H,1-2,9-11H2,(H,19,20).
What are the key properties of 4-[5-[(oxolan-2-ylmethylamino)methyl]furan-2-yl]benzoic acid?
4-[5-[(oxolan-2-ylmethylamino)methyl]furan-2-yl]benzoic acid has a molecular weight of 301.34 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(oxolan-2-ylmethylamino)methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 17056052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).