5-[[2-[(dimethylamino)methyl]anilino]methyl]furan-3-carboxylic acid

C15H18N2O3 — CID 104608604

IUPAC5-[[2-[(dimethylamino)methyl]anilino]methyl]furan-3-carboxylic acid
SMILESCN(C)Cc1ccccc1NCc1cc(C(=O)O)co1
InChIInChI=1S/C15H18N2O3/c1-17(2)9-11-5-3-4-6-14(11)16-8-13-7-12(10-20-13)15(18)19/h3-7,10,16H,8-9H2,1-2H3,(H,18,19)
InChIKeyTXVXVJCANSJXAB-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.65
Rot. Bonds6

About 5-[[2-[(dimethylamino)methyl]anilino]methyl]furan-3-carboxylic acid

5-[[2-[(dimethylamino)methyl]anilino]methyl]furan-3-carboxylic acid (PubChem CID 104608604) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 5-[[2-[(dimethylamino)methyl]anilino]methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name5-[[2-[(dimethylamino)methyl]anilino]methyl]furan-3-carboxylic acid
PubChem CID104608604
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name5-[[2-[(dimethylamino)methyl]anilino]methyl]furan-3-carboxylic acid
SMILESCN(C)Cc1ccccc1NCc1cc(C(=O)O)co1
InChIInChI=1S/C15H18N2O3/c1-17(2)9-11-5-3-4-6-14(11)16-8-13-7-12(10-20-13)15(18)19/h3-7,10,16H,8-9H2,1-2H3,(H,18,19)
InChIKeyTXVXVJCANSJXAB-UHFFFAOYSA-N
XLogP2.65
TPSA65.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[2-(2-amino-2-oxoethyl)anilino]methyl]furan-3-carboxylic acid
CID 104608536
5-[(2-methoxycarbonylanilino)methyl]furan-3-carboxylic acid
CID 104608185
methyl 5-[(2-ethylanilino)methyl]furan-3-carboxylate
CID 104585593
5-[(3-fluoro-2-methylanilino)methyl]furan-3-carboxylic acid
CID 104608807
5-[[2-(difluoromethoxy)anilino]methyl]furan-3-carboxylic acid
CID 104608047
5-[[4-(dimethylamino)anilino]methyl]furan-3-carboxylic acid
CID 104608239
5-[(2-methoxy-4-methylanilino)methyl]furan-3-carboxylic acid
CID 104608703
5-[[(2-methoxyphenyl)methylamino]methyl]furan-3-carboxylic acid
CID 104607925
5-[(4-iodo-2-methylanilino)methyl]furan-3-carboxylic acid
CID 113432465
5-[[(2-bromophenyl)methyl-methylamino]methyl]furan-3-carboxylic acid
CID 55053760
5-[[(6-chloro-1,3-benzodioxol-5-yl)amino]methyl]furan-3-carboxylic acid
CID 104608322
5-[(2-imidazol-1-ylanilino)methyl]furan-3-carboxylic acid
CID 104608250

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[(dimethylamino)methyl]anilino]methyl]furan-3-carboxylic acid?
The IUPAC name of 5-[[2-[(dimethylamino)methyl]anilino]methyl]furan-3-carboxylic acid (CID 104608604) is 5-[[2-[(dimethylamino)methyl]anilino]methyl]furan-3-carboxylic acid.
What is the SMILES notation for 5-[[2-[(dimethylamino)methyl]anilino]methyl]furan-3-carboxylic acid?
The canonical SMILES for 5-[[2-[(dimethylamino)methyl]anilino]methyl]furan-3-carboxylic acid is CN(C)Cc1ccccc1NCc1cc(C(=O)O)co1.
What is the InChIKey of 5-[[2-[(dimethylamino)methyl]anilino]methyl]furan-3-carboxylic acid?
The InChIKey is TXVXVJCANSJXAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-17(2)9-11-5-3-4-6-14(11)16-8-13-7-12(10-20-13)15(18)19/h3-7,10,16H,8-9H2,1-2H3,(H,18,19).
What are the key properties of 5-[[2-[(dimethylamino)methyl]anilino]methyl]furan-3-carboxylic acid?
5-[[2-[(dimethylamino)methyl]anilino]methyl]furan-3-carboxylic acid has a molecular weight of 274.32 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[(dimethylamino)methyl]anilino]methyl]furan-3-carboxylic acid is sourced from PubChem (CID 104608604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).