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

C17H16ClNO4 — CID 17056129

IUPAC4-[5-[(furan-2-ylmethylamino)methyl]furan-2-yl]benzoic acid;hydrochloride
SMILESCl.O=C(O)c1ccc(-c2ccc(CNCc3ccco3)o2)cc1
InChIInChI=1S/C17H15NO4.ClH/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;/h1-9,18H,10-11H2,(H,19,20);1H
InChIKeyZOLCLDZNGZVYSY-UHFFFAOYSA-N
MW333.77 g/mol
LogP3.95
Rot. Bonds6

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

4-[5-[(furan-2-ylmethylamino)methyl]furan-2-yl]benzoic acid;hydrochloride (PubChem CID 17056129) has the molecular formula C17H16ClNO4 and a molecular weight of 333.77 g/mol. Its IUPAC name is 4-[5-[(furan-2-ylmethylamino)methyl]furan-2-yl]benzoic acid;hydrochloride.

Molecular Properties

Compound Name4-[5-[(furan-2-ylmethylamino)methyl]furan-2-yl]benzoic acid;hydrochloride
PubChem CID17056129
Molecular FormulaC17H16ClNO4
Molecular Weight333.77 g/mol
Exact Mass333.08
IUPAC Name4-[5-[(furan-2-ylmethylamino)methyl]furan-2-yl]benzoic acid;hydrochloride
SMILESCl.O=C(O)c1ccc(-c2ccc(CNCc3ccco3)o2)cc1
InChIInChI=1S/C17H15NO4.ClH/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;/h1-9,18H,10-11H2,(H,19,20);1H
InChIKeyZOLCLDZNGZVYSY-UHFFFAOYSA-N
XLogP3.95
TPSA75.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.77
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-chloro-3-[5-[(furan-2-ylmethylamino)methyl]furan-2-yl]benzoic acid
CID 17212980
N-[[5-(4-fluorophenyl)furan-2-yl]methyl]-1-(furan-2-yl)methanamine
CID 4723536
4-[5-[[(4-fluorophenyl)methylamino]methyl]furan-2-yl]benzoic acid;hydrochloride
CID 17056095
4-[5-(methylaminomethyl)furan-2-yl]benzoic acid
CID 17056061
4-[5-[[(2-hydroxy-2-phenylethyl)amino]methyl]furan-2-yl]benzoic acid
CID 17056104
4-[5-[[3-(methylamino)propylamino]methyl]furan-2-yl]benzoic acid
CID 17056120
4-[5-[(oxolan-2-ylmethylamino)methyl]furan-2-yl]benzoic acid
CID 17056052
4-[5-[[2-(1H-indol-3-yl)ethylamino]methyl]furan-2-yl]benzoic acid;hydrochloride
CID 17056105
3-bromo-4-[(furan-2-ylmethylamino)methyl]benzoic acid
CID 103235131
4-[5-[[2-(4-nitroanilino)ethylamino]methyl]furan-2-yl]benzoic acid
CID 17056083
N-[[5-(2-fluorophenyl)furan-2-yl]methyl]-1-(furan-2-yl)methanamine
CID 4723490
N-[[5-(2-chlorophenyl)furan-2-yl]methyl]-1-(furan-2-yl)methanamine
CID 6473076

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(furan-2-ylmethylamino)methyl]furan-2-yl]benzoic acid;hydrochloride?
The IUPAC name of 4-[5-[(furan-2-ylmethylamino)methyl]furan-2-yl]benzoic acid;hydrochloride (CID 17056129) is 4-[5-[(furan-2-ylmethylamino)methyl]furan-2-yl]benzoic acid;hydrochloride.
What is the SMILES notation for 4-[5-[(furan-2-ylmethylamino)methyl]furan-2-yl]benzoic acid;hydrochloride?
The canonical SMILES for 4-[5-[(furan-2-ylmethylamino)methyl]furan-2-yl]benzoic acid;hydrochloride is Cl.O=C(O)c1ccc(-c2ccc(CNCc3ccco3)o2)cc1.
What is the InChIKey of 4-[5-[(furan-2-ylmethylamino)methyl]furan-2-yl]benzoic acid;hydrochloride?
The InChIKey is ZOLCLDZNGZVYSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO4.ClH/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;/h1-9,18H,10-11H2,(H,19,20);1H.
What are the key properties of 4-[5-[(furan-2-ylmethylamino)methyl]furan-2-yl]benzoic acid;hydrochloride?
4-[5-[(furan-2-ylmethylamino)methyl]furan-2-yl]benzoic acid;hydrochloride has a molecular weight of 333.77 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(furan-2-ylmethylamino)methyl]furan-2-yl]benzoic acid;hydrochloride is sourced from PubChem (CID 17056129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).