5-[[4-(dimethylamino)anilino]methyl]furan-3-carboxylic acid

C14H16N2O3 — CID 104608239

IUPAC5-[[4-(dimethylamino)anilino]methyl]furan-3-carboxylic acid
SMILESCN(C)c1ccc(NCc2cc(C(=O)O)co2)cc1
InChIInChI=1S/C14H16N2O3/c1-16(2)12-5-3-11(4-6-12)15-8-13-7-10(9-19-13)14(17)18/h3-7,9,15H,8H2,1-2H3,(H,17,18)
InChIKeyMYJDMJUBECLQFW-UHFFFAOYSA-N
MW260.29 g/mol
LogP2.66
Rot. Bonds5

About 5-[[4-(dimethylamino)anilino]methyl]furan-3-carboxylic acid

5-[[4-(dimethylamino)anilino]methyl]furan-3-carboxylic acid (PubChem CID 104608239) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 5-[[4-(dimethylamino)anilino]methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name5-[[4-(dimethylamino)anilino]methyl]furan-3-carboxylic acid
PubChem CID104608239
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name5-[[4-(dimethylamino)anilino]methyl]furan-3-carboxylic acid
SMILESCN(C)c1ccc(NCc2cc(C(=O)O)co2)cc1
InChIInChI=1S/C14H16N2O3/c1-16(2)12-5-3-11(4-6-12)15-8-13-7-10(9-19-13)14(17)18/h3-7,9,15H,8H2,1-2H3,(H,17,18)
InChIKeyMYJDMJUBECLQFW-UHFFFAOYSA-N
XLogP2.66
TPSA65.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

5-[(4-methoxyanilino)methyl]furan-3-carboxylic acid
CID 113432435
4-[(4-methoxycarbonylfuran-2-yl)methylamino]benzoic acid
CID 104608179
5-[(3-chloro-4-methylanilino)methyl]furan-3-carboxylic acid
CID 113432410
5-[[4-(trifluoromethoxy)anilino]methyl]furan-3-carboxylic acid
CID 104607970
5-[(quinoxalin-6-ylamino)methyl]furan-3-carboxylic acid
CID 104608670
5-[(2,3-dihydro-1H-inden-5-ylamino)methyl]furan-3-carboxylic acid
CID 104607977
5-[[(1-ethyl-6-oxo-3-pyridinyl)amino]methyl]furan-3-carboxylic acid
CID 104608673
5-[[2-[(dimethylamino)methyl]anilino]methyl]furan-3-carboxylic acid
CID 104608604
2-[4-(dimethylamino)anilino]acetic acid
CID 28744032
5-[(4-methoxy-3-nitroanilino)methyl]furan-3-carboxylic acid
CID 104609314
5-[[3-(1,2,4-triazol-4-yl)anilino]methyl]furan-3-carboxylic acid
CID 104608356
5-[(3,3-dimethylbutan-2-ylamino)methyl]furan-3-carboxylic acid
CID 104827778

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(dimethylamino)anilino]methyl]furan-3-carboxylic acid?
The IUPAC name of 5-[[4-(dimethylamino)anilino]methyl]furan-3-carboxylic acid (CID 104608239) is 5-[[4-(dimethylamino)anilino]methyl]furan-3-carboxylic acid.
What is the SMILES notation for 5-[[4-(dimethylamino)anilino]methyl]furan-3-carboxylic acid?
The canonical SMILES for 5-[[4-(dimethylamino)anilino]methyl]furan-3-carboxylic acid is CN(C)c1ccc(NCc2cc(C(=O)O)co2)cc1.
What is the InChIKey of 5-[[4-(dimethylamino)anilino]methyl]furan-3-carboxylic acid?
The InChIKey is MYJDMJUBECLQFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-16(2)12-5-3-11(4-6-12)15-8-13-7-10(9-19-13)14(17)18/h3-7,9,15H,8H2,1-2H3,(H,17,18).
What are the key properties of 5-[[4-(dimethylamino)anilino]methyl]furan-3-carboxylic acid?
5-[[4-(dimethylamino)anilino]methyl]furan-3-carboxylic acid has a molecular weight of 260.29 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(dimethylamino)anilino]methyl]furan-3-carboxylic acid is sourced from PubChem (CID 104608239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).