5-[1-(3-chloro-4-methylanilino)ethyl]furan-2-carboxylic acid

C14H14ClNO3 — CID 103231504

IUPAC5-[1-(3-chloro-4-methylanilino)ethyl]furan-2-carboxylic acid
SMILESCc1ccc(NC(C)c2ccc(C(=O)O)o2)cc1Cl
InChIInChI=1S/C14H14ClNO3/c1-8-3-4-10(7-11(8)15)16-9(2)12-5-6-13(19-12)14(17)18/h3-7,9,16H,1-2H3,(H,17,18)
InChIKeyNGIBZNNDWREAPL-UHFFFAOYSA-N
MW279.72 g/mol
LogP4.11
Rot. Bonds4

About 5-[1-(3-chloro-4-methylanilino)ethyl]furan-2-carboxylic acid

5-[1-(3-chloro-4-methylanilino)ethyl]furan-2-carboxylic acid (PubChem CID 103231504) has the molecular formula C14H14ClNO3 and a molecular weight of 279.72 g/mol. Its IUPAC name is 5-[1-(3-chloro-4-methylanilino)ethyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[1-(3-chloro-4-methylanilino)ethyl]furan-2-carboxylic acid
PubChem CID103231504
Molecular FormulaC14H14ClNO3
Molecular Weight279.72 g/mol
Exact Mass279.07
IUPAC Name5-[1-(3-chloro-4-methylanilino)ethyl]furan-2-carboxylic acid
SMILESCc1ccc(NC(C)c2ccc(C(=O)O)o2)cc1Cl
InChIInChI=1S/C14H14ClNO3/c1-8-3-4-10(7-11(8)15)16-9(2)12-5-6-13(19-12)14(17)18/h3-7,9,16H,1-2H3,(H,17,18)
InChIKeyNGIBZNNDWREAPL-UHFFFAOYSA-N
XLogP4.11
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.72
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(5-bromofuran-2-yl)ethyl]-3-chloro-4-methylaniline
CID 104651996
5-[(3-chloro-4-methylphenyl)-hydroxymethyl]furan-2-carboxylic acid
CID 106946508
5-[1-(1,3-benzothiazol-6-ylamino)ethyl]furan-2-carboxylic acid
CID 107805884
2-(3-chloro-4-methylanilino)-N-propylpropanamide
CID 43086867
5-[1-(thiophen-3-ylamino)ethyl]furan-2-carboxylic acid
CID 103255803
5-[1-(4-ethoxyanilino)ethyl]furan-2-carboxylic acid
CID 103231754
N-butyl-2-(3-chloro-4-methylanilino)propanamide
CID 43112915
5-[1-(5-chloro-2-methoxyanilino)ethyl]furan-2-carboxylic acid
CID 103233651
methyl 2-chloro-5-[1-(5-methylfuran-2-yl)ethylamino]benzoate
CID 43672750
5-(3-chloro-4-methylphenyl)furan-2-carboxylic acid
CID 921170
2-(3-chloro-4-methylanilino)but-3-enoic acid
CID 130492316
N-[2-methyl-5-[1-(5-methylfuran-2-yl)ethylamino]phenyl]acetamide
CID 43735957

Frequently Asked Questions

What is the IUPAC name of 5-[1-(3-chloro-4-methylanilino)ethyl]furan-2-carboxylic acid?
The IUPAC name of 5-[1-(3-chloro-4-methylanilino)ethyl]furan-2-carboxylic acid (CID 103231504) is 5-[1-(3-chloro-4-methylanilino)ethyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[1-(3-chloro-4-methylanilino)ethyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[1-(3-chloro-4-methylanilino)ethyl]furan-2-carboxylic acid is Cc1ccc(NC(C)c2ccc(C(=O)O)o2)cc1Cl.
What is the InChIKey of 5-[1-(3-chloro-4-methylanilino)ethyl]furan-2-carboxylic acid?
The InChIKey is NGIBZNNDWREAPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO3/c1-8-3-4-10(7-11(8)15)16-9(2)12-5-6-13(19-12)14(17)18/h3-7,9,16H,1-2H3,(H,17,18).
What are the key properties of 5-[1-(3-chloro-4-methylanilino)ethyl]furan-2-carboxylic acid?
5-[1-(3-chloro-4-methylanilino)ethyl]furan-2-carboxylic acid has a molecular weight of 279.72 g/mol, XLogP of 4.11, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(3-chloro-4-methylanilino)ethyl]furan-2-carboxylic acid is sourced from PubChem (CID 103231504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).