3-[5-[(oxolan-2-ylmethylamino)methyl]furan-2-yl]benzoic acid;hydrochloride

C17H20ClNO4 — CID 17212805

IUPAC3-[5-[(oxolan-2-ylmethylamino)methyl]furan-2-yl]benzoic acid;hydrochloride
SMILESCl.O=C(O)c1cccc(-c2ccc(CNCC3CCCO3)o2)c1
InChIInChI=1S/C17H19NO4.ClH/c19-17(20)13-4-1-3-12(9-13)16-7-6-15(22-16)11-18-10-14-5-2-8-21-14;/h1,3-4,6-7,9,14,18H,2,5,8,10-11H2,(H,19,20);1H
InChIKeyYDHNJLJYXQTQEV-UHFFFAOYSA-N
MW337.80 g/mol
LogP3.34
Rot. Bonds6

About 3-[5-[(oxolan-2-ylmethylamino)methyl]furan-2-yl]benzoic acid;hydrochloride

3-[5-[(oxolan-2-ylmethylamino)methyl]furan-2-yl]benzoic acid;hydrochloride (PubChem CID 17212805) has the molecular formula C17H20ClNO4 and a molecular weight of 337.80 g/mol. Its IUPAC name is 3-[5-[(oxolan-2-ylmethylamino)methyl]furan-2-yl]benzoic acid;hydrochloride.

Molecular Properties

Compound Name3-[5-[(oxolan-2-ylmethylamino)methyl]furan-2-yl]benzoic acid;hydrochloride
PubChem CID17212805
Molecular FormulaC17H20ClNO4
Molecular Weight337.80 g/mol
Exact Mass337.11
IUPAC Name3-[5-[(oxolan-2-ylmethylamino)methyl]furan-2-yl]benzoic acid;hydrochloride
SMILESCl.O=C(O)c1cccc(-c2ccc(CNCC3CCCO3)o2)c1
InChIInChI=1S/C17H19NO4.ClH/c19-17(20)13-4-1-3-12(9-13)16-7-6-15(22-16)11-18-10-14-5-2-8-21-14;/h1,3-4,6-7,9,14,18H,2,5,8,10-11H2,(H,19,20);1H
InChIKeyYDHNJLJYXQTQEV-UHFFFAOYSA-N
XLogP3.34
TPSA71.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.80
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[5-[(oxolan-2-ylmethylamino)methyl]furan-2-yl]benzoic acid
CID 17056052
1-(oxolan-2-yl)-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]methanamine;hydrochloride
CID 17151637
methyl 4-[5-[[[(2S)-oxolan-2-yl]methylamino]methyl]furan-2-yl]benzoate
CID 8636615
N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-1-(oxolan-2-yl)methanamine
CID 4724559
N-[(5-methylfuran-2-yl)methyl]-1-(oxolan-2-yl)methanamine;oxalic acid
CID 17052973
3-[5-[(E)-2-cyano-3-oxo-3-[[(2S)-oxolan-2-yl]methylamino]prop-1-enyl]furan-2-yl]benzoic acid
CID 7270395
5-[(oxolan-2-ylmethylamino)methyl]-1,2-oxazole-3-carboxylic acid
CID 103234752
3-[5-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]furan-2-yl]benzoic acid;hydrochloride
CID 17212789
3-[5-(carboxymethyl)furan-2-yl]benzoic acid
CID 84756413
5-[[2-(oxolan-2-yl)ethylamino]methyl]furan-2-carboxylic acid
CID 63317293
1-(4-methylmorpholin-2-yl)-N-[(5-phenylfuran-2-yl)methyl]methanamine
CID 119123106
2-[(oxolan-2-ylmethylamino)methyl]benzene-1,3-diol
CID 45093757

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(oxolan-2-ylmethylamino)methyl]furan-2-yl]benzoic acid;hydrochloride?
The IUPAC name of 3-[5-[(oxolan-2-ylmethylamino)methyl]furan-2-yl]benzoic acid;hydrochloride (CID 17212805) is 3-[5-[(oxolan-2-ylmethylamino)methyl]furan-2-yl]benzoic acid;hydrochloride.
What is the SMILES notation for 3-[5-[(oxolan-2-ylmethylamino)methyl]furan-2-yl]benzoic acid;hydrochloride?
The canonical SMILES for 3-[5-[(oxolan-2-ylmethylamino)methyl]furan-2-yl]benzoic acid;hydrochloride is Cl.O=C(O)c1cccc(-c2ccc(CNCC3CCCO3)o2)c1.
What is the InChIKey of 3-[5-[(oxolan-2-ylmethylamino)methyl]furan-2-yl]benzoic acid;hydrochloride?
The InChIKey is YDHNJLJYXQTQEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4.ClH/c19-17(20)13-4-1-3-12(9-13)16-7-6-15(22-16)11-18-10-14-5-2-8-21-14;/h1,3-4,6-7,9,14,18H,2,5,8,10-11H2,(H,19,20);1H.
What are the key properties of 3-[5-[(oxolan-2-ylmethylamino)methyl]furan-2-yl]benzoic acid;hydrochloride?
3-[5-[(oxolan-2-ylmethylamino)methyl]furan-2-yl]benzoic acid;hydrochloride has a molecular weight of 337.80 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(oxolan-2-ylmethylamino)methyl]furan-2-yl]benzoic acid;hydrochloride is sourced from PubChem (CID 17212805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).