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

C15H18N2O3 — CID 146136649

IUPAC5-[[3-(dimethylamino)-2-methylanilino]methyl]furan-2-carboxylic acid
SMILESCc1c(NCc2ccc(C(=O)O)o2)cccc1N(C)C
InChIInChI=1S/C15H18N2O3/c1-10-12(5-4-6-13(10)17(2)3)16-9-11-7-8-14(20-11)15(18)19/h4-8,16H,9H2,1-3H3,(H,18,19)
InChIKeyCHKLWCDLCIHXOB-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.96
Rot. Bonds5

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

5-[[3-(dimethylamino)-2-methylanilino]methyl]furan-2-carboxylic acid (PubChem CID 146136649) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 5-[[3-(dimethylamino)-2-methylanilino]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[3-(dimethylamino)-2-methylanilino]methyl]furan-2-carboxylic acid
PubChem CID146136649
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name5-[[3-(dimethylamino)-2-methylanilino]methyl]furan-2-carboxylic acid
SMILESCc1c(NCc2ccc(C(=O)O)o2)cccc1N(C)C
InChIInChI=1S/C15H18N2O3/c1-10-12(5-4-6-13(10)17(2)3)16-9-11-7-8-14(20-11)15(18)19/h4-8,16H,9H2,1-3H3,(H,18,19)
InChIKeyCHKLWCDLCIHXOB-UHFFFAOYSA-N
XLogP2.96
TPSA65.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(2-chloro-3-methylanilino)methyl]furan-2-carboxylic acid
CID 114250964
5-[(2,6-dimethylanilino)methyl]furan-2-carboxylic acid
CID 82096130
3-[[5-(hydroxymethyl)furan-2-yl]methylamino]-2-methylbenzoic acid
CID 64578617
3-[(5-bromofuran-2-yl)methylamino]-2-methylbenzoic acid
CID 43737265
5-[[2-(trifluoromethoxy)anilino]methyl]furan-2-carboxylic acid
CID 63316722
5-[[[3-(dimethylamino)benzoyl]amino]methyl]furan-2-carboxylic acid
CID 79993469
5-[[(5-methylfuran-2-yl)methylamino]methyl]furan-2-carboxylic acid
CID 63317717
5-[(4-benzylanilino)methyl]furan-2-carboxylic acid
CID 10018085
5-[[(3-bromoquinolin-8-yl)amino]methyl]furan-2-carboxylic acid
CID 116783544
5-[(4-bromo-2,6-dimethylanilino)methyl]furan-2-carboxylic acid
CID 55205653
5-[(4-bromo-3,5-dimethylanilino)methyl]furan-2-carboxylic acid
CID 107572270
5-[[3-(hydroxymethyl)anilino]methyl]furan-2-carboxylic acid
CID 63316697

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(dimethylamino)-2-methylanilino]methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[3-(dimethylamino)-2-methylanilino]methyl]furan-2-carboxylic acid (CID 146136649) is 5-[[3-(dimethylamino)-2-methylanilino]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[3-(dimethylamino)-2-methylanilino]methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[3-(dimethylamino)-2-methylanilino]methyl]furan-2-carboxylic acid is Cc1c(NCc2ccc(C(=O)O)o2)cccc1N(C)C.
What is the InChIKey of 5-[[3-(dimethylamino)-2-methylanilino]methyl]furan-2-carboxylic acid?
The InChIKey is CHKLWCDLCIHXOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-10-12(5-4-6-13(10)17(2)3)16-9-11-7-8-14(20-11)15(18)19/h4-8,16H,9H2,1-3H3,(H,18,19).
What are the key properties of 5-[[3-(dimethylamino)-2-methylanilino]methyl]furan-2-carboxylic acid?
5-[[3-(dimethylamino)-2-methylanilino]methyl]furan-2-carboxylic acid has a molecular weight of 274.32 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(dimethylamino)-2-methylanilino]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 146136649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).