4-chloro-3-[5-[[2-(dimethylamino)ethylamino]methyl]furan-2-yl]benzoic acid

C16H19ClN2O3 — CID 17216276

IUPAC4-chloro-3-[5-[[2-(dimethylamino)ethylamino]methyl]furan-2-yl]benzoic acid
SMILESCN(C)CCNCc1ccc(-c2cc(C(=O)O)ccc2Cl)o1
InChIInChI=1S/C16H19ClN2O3/c1-19(2)8-7-18-10-12-4-6-15(22-12)13-9-11(16(20)21)3-5-14(13)17/h3-6,9,18H,7-8,10H2,1-2H3,(H,20,21)
InChIKeyWAGMXBANXSMRLP-UHFFFAOYSA-N
MW322.79 g/mol
LogP2.95
Rot. Bonds7

About 4-chloro-3-[5-[[2-(dimethylamino)ethylamino]methyl]furan-2-yl]benzoic acid

4-chloro-3-[5-[[2-(dimethylamino)ethylamino]methyl]furan-2-yl]benzoic acid (PubChem CID 17216276) has the molecular formula C16H19ClN2O3 and a molecular weight of 322.79 g/mol. Its IUPAC name is 4-chloro-3-[5-[[2-(dimethylamino)ethylamino]methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[5-[[2-(dimethylamino)ethylamino]methyl]furan-2-yl]benzoic acid
PubChem CID17216276
Molecular FormulaC16H19ClN2O3
Molecular Weight322.79 g/mol
Exact Mass322.11
IUPAC Name4-chloro-3-[5-[[2-(dimethylamino)ethylamino]methyl]furan-2-yl]benzoic acid
SMILESCN(C)CCNCc1ccc(-c2cc(C(=O)O)ccc2Cl)o1
InChIInChI=1S/C16H19ClN2O3/c1-19(2)8-7-18-10-12-4-6-15(22-12)13-9-11(16(20)21)3-5-14(13)17/h3-6,9,18H,7-8,10H2,1-2H3,(H,20,21)
InChIKeyWAGMXBANXSMRLP-UHFFFAOYSA-N
XLogP2.95
TPSA65.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.79
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-3-[5-[[3-(dibutylamino)propylamino]methyl]furan-2-yl]benzoic acid
CID 17214899
4-chloro-3-[5-[(prop-2-enylamino)methyl]furan-2-yl]benzoic acid;hydrochloride
CID 17212943
4-chloro-3-[5-[(furan-2-ylmethylamino)methyl]furan-2-yl]benzoic acid
CID 17212980
4-chloro-3-[5-[[2-(4-sulfamoylphenyl)ethylamino]methyl]furan-2-yl]benzoic acid
CID 17212952
4-chloro-3-[5-[(cyclohexylamino)methyl]furan-2-yl]benzoic acid;hydrochloride
CID 17212895
N-[[5-(2,5-dichlorophenyl)furan-2-yl]methyl]propan-1-amine
CID 4723557
N',N'-dimethyl-N-[(5-phenylfuran-2-yl)methyl]ethane-1,2-diamine;hydrochloride
CID 171700325
N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]-N',N'-dimethylethane-1,2-diamine
CID 4724521
3-[5-[[(2-chlorophenyl)methylamino]methyl]furan-2-yl]benzoic acid
CID 17212798
3-[[5-(2-chlorophenyl)furan-2-yl]methylamino]propanoic acid
CID 102536585
2-[2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]ethylamino]ethanol;dihydrochloride
CID 17332050
5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]pentan-1-ol
CID 17211736

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[5-[[2-(dimethylamino)ethylamino]methyl]furan-2-yl]benzoic acid?
The IUPAC name of 4-chloro-3-[5-[[2-(dimethylamino)ethylamino]methyl]furan-2-yl]benzoic acid (CID 17216276) is 4-chloro-3-[5-[[2-(dimethylamino)ethylamino]methyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 4-chloro-3-[5-[[2-(dimethylamino)ethylamino]methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 4-chloro-3-[5-[[2-(dimethylamino)ethylamino]methyl]furan-2-yl]benzoic acid is CN(C)CCNCc1ccc(-c2cc(C(=O)O)ccc2Cl)o1.
What is the InChIKey of 4-chloro-3-[5-[[2-(dimethylamino)ethylamino]methyl]furan-2-yl]benzoic acid?
The InChIKey is WAGMXBANXSMRLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O3/c1-19(2)8-7-18-10-12-4-6-15(22-12)13-9-11(16(20)21)3-5-14(13)17/h3-6,9,18H,7-8,10H2,1-2H3,(H,20,21).
What are the key properties of 4-chloro-3-[5-[[2-(dimethylamino)ethylamino]methyl]furan-2-yl]benzoic acid?
4-chloro-3-[5-[[2-(dimethylamino)ethylamino]methyl]furan-2-yl]benzoic acid has a molecular weight of 322.79 g/mol, XLogP of 2.95, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[5-[[2-(dimethylamino)ethylamino]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 17216276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).