5-[(2,6-dimethylanilino)methyl]furan-2-carboxylic acid

C14H15NO3 — CID 82096130

IUPAC5-[(2,6-dimethylanilino)methyl]furan-2-carboxylic acid
SMILESCc1cccc(C)c1NCc1ccc(C(=O)O)o1
InChIInChI=1S/C14H15NO3/c1-9-4-3-5-10(2)13(9)15-8-11-6-7-12(18-11)14(16)17/h3-7,15H,8H2,1-2H3,(H,16,17)
InChIKeyYPKRWTLBTTYNCV-UHFFFAOYSA-N
MW245.28 g/mol
LogP3.21
Rot. Bonds4

About 5-[(2,6-dimethylanilino)methyl]furan-2-carboxylic acid

5-[(2,6-dimethylanilino)methyl]furan-2-carboxylic acid (PubChem CID 82096130) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is 5-[(2,6-dimethylanilino)methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[(2,6-dimethylanilino)methyl]furan-2-carboxylic acid
PubChem CID82096130
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name5-[(2,6-dimethylanilino)methyl]furan-2-carboxylic acid
SMILESCc1cccc(C)c1NCc1ccc(C(=O)O)o1
InChIInChI=1S/C14H15NO3/c1-9-4-3-5-10(2)13(9)15-8-11-6-7-12(18-11)14(16)17/h3-7,15H,8H2,1-2H3,(H,16,17)
InChIKeyYPKRWTLBTTYNCV-UHFFFAOYSA-N
XLogP3.21
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(4-bromo-2,6-dimethylanilino)methyl]furan-2-carboxylic acid
CID 55205653
5-[(2-chloro-3-methylanilino)methyl]furan-2-carboxylic acid
CID 114250964
5-[(4-bromo-3,5-dimethylanilino)methyl]furan-2-carboxylic acid
CID 107572270
5-[[[2-methyl-2-(2-methylphenyl)propanoyl]amino]methyl]furan-2-carboxylic acid
CID 119246063
5-[(2,3,5,6-tetrafluoroanilino)methyl]furan-2-carboxylic acid
CID 107644110
5-[[3-(dimethylamino)-2-methylanilino]methyl]furan-2-carboxylic acid
CID 146136649
5-[[(5-methylfuran-2-yl)methylamino]methyl]furan-2-carboxylic acid
CID 63317717
2-[4-[(2,6-dimethylanilino)methyl]phenyl]acetic acid
CID 103247796
5-[(4-benzylanilino)methyl]furan-2-carboxylic acid
CID 10018085
5-[[3-(hydroxymethyl)anilino]methyl]furan-2-carboxylic acid
CID 63316697
5-[(thiophen-3-ylamino)methyl]furan-2-carboxylic acid
CID 66350799
5-[(4-acetamido-3-methylanilino)methyl]furan-2-carboxylic acid
CID 63316911

Frequently Asked Questions

What is the IUPAC name of 5-[(2,6-dimethylanilino)methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[(2,6-dimethylanilino)methyl]furan-2-carboxylic acid (CID 82096130) is 5-[(2,6-dimethylanilino)methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[(2,6-dimethylanilino)methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[(2,6-dimethylanilino)methyl]furan-2-carboxylic acid is Cc1cccc(C)c1NCc1ccc(C(=O)O)o1.
What is the InChIKey of 5-[(2,6-dimethylanilino)methyl]furan-2-carboxylic acid?
The InChIKey is YPKRWTLBTTYNCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c1-9-4-3-5-10(2)13(9)15-8-11-6-7-12(18-11)14(16)17/h3-7,15H,8H2,1-2H3,(H,16,17).
What are the key properties of 5-[(2,6-dimethylanilino)methyl]furan-2-carboxylic acid?
5-[(2,6-dimethylanilino)methyl]furan-2-carboxylic acid has a molecular weight of 245.28 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,6-dimethylanilino)methyl]furan-2-carboxylic acid is sourced from PubChem (CID 82096130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).