5-[(5-bromo-2-methylanilino)methyl]-3-methylfuran-2-carboxylic acid

C14H14BrNO3 — CID 103239510

IUPAC5-[(5-bromo-2-methylanilino)methyl]-3-methylfuran-2-carboxylic acid
SMILESCc1ccc(Br)cc1NCc1cc(C)c(C(=O)O)o1
InChIInChI=1S/C14H14BrNO3/c1-8-3-4-10(15)6-12(8)16-7-11-5-9(2)13(19-11)14(17)18/h3-6,16H,7H2,1-2H3,(H,17,18)
InChIKeyPCPQNMAGVLGZKT-UHFFFAOYSA-N
MW324.17 g/mol
LogP3.97
Rot. Bonds4

About 5-[(5-bromo-2-methylanilino)methyl]-3-methylfuran-2-carboxylic acid

5-[(5-bromo-2-methylanilino)methyl]-3-methylfuran-2-carboxylic acid (PubChem CID 103239510) has the molecular formula C14H14BrNO3 and a molecular weight of 324.17 g/mol. Its IUPAC name is 5-[(5-bromo-2-methylanilino)methyl]-3-methylfuran-2-carboxylic acid.

Molecular Properties

Compound Name5-[(5-bromo-2-methylanilino)methyl]-3-methylfuran-2-carboxylic acid
PubChem CID103239510
Molecular FormulaC14H14BrNO3
Molecular Weight324.17 g/mol
Exact Mass323.02
IUPAC Name5-[(5-bromo-2-methylanilino)methyl]-3-methylfuran-2-carboxylic acid
SMILESCc1ccc(Br)cc1NCc1cc(C)c(C(=O)O)o1
InChIInChI=1S/C14H14BrNO3/c1-8-3-4-10(15)6-12(8)16-7-11-5-9(2)13(19-11)14(17)18/h3-6,16H,7H2,1-2H3,(H,17,18)
InChIKeyPCPQNMAGVLGZKT-UHFFFAOYSA-N
XLogP3.97
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.17
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(4-bromo-2,3-dichloroanilino)methyl]-3-methylfuran-2-carboxylic acid
CID 107791313
3-methyl-5-[(2,3,4-trifluoroanilino)methyl]furan-2-carboxylic acid
CID 103232788
3-methyl-5-[(naphthalen-1-ylamino)methyl]furan-2-carboxylic acid
CID 103231536
5-[(hydroxyamino)methyl]-3-methylfuran-2-carboxylic acid
CID 103282683
5-[(2-chloro-4-fluoroanilino)methyl]-3-methylfuran-2-carboxylic acid
CID 103236677
5-bromo-2-methyl-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline
CID 43787920
5-(ethylaminomethyl)-3-methylfuran-2-carboxylic acid
CID 103230364
4-[(5-bromo-2-methylanilino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103239529
3-[[5-(4-bromophenyl)furan-2-yl]methylamino]-4-methylbenzoic acid
CID 17058313
5-[(2,4-dibromophenoxy)methyl]-3-methylfuran-2-carboxylic acid
CID 43620837
3-methyl-5-[[(1-methylpyrazol-3-yl)amino]methyl]furan-2-carboxylic acid
CID 103256805
5-bromo-N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-2-methylaniline
CID 43787832

Frequently Asked Questions

What is the IUPAC name of 5-[(5-bromo-2-methylanilino)methyl]-3-methylfuran-2-carboxylic acid?
The IUPAC name of 5-[(5-bromo-2-methylanilino)methyl]-3-methylfuran-2-carboxylic acid (CID 103239510) is 5-[(5-bromo-2-methylanilino)methyl]-3-methylfuran-2-carboxylic acid.
What is the SMILES notation for 5-[(5-bromo-2-methylanilino)methyl]-3-methylfuran-2-carboxylic acid?
The canonical SMILES for 5-[(5-bromo-2-methylanilino)methyl]-3-methylfuran-2-carboxylic acid is Cc1ccc(Br)cc1NCc1cc(C)c(C(=O)O)o1.
What is the InChIKey of 5-[(5-bromo-2-methylanilino)methyl]-3-methylfuran-2-carboxylic acid?
The InChIKey is PCPQNMAGVLGZKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO3/c1-8-3-4-10(15)6-12(8)16-7-11-5-9(2)13(19-11)14(17)18/h3-6,16H,7H2,1-2H3,(H,17,18).
What are the key properties of 5-[(5-bromo-2-methylanilino)methyl]-3-methylfuran-2-carboxylic acid?
5-[(5-bromo-2-methylanilino)methyl]-3-methylfuran-2-carboxylic acid has a molecular weight of 324.17 g/mol, XLogP of 3.97, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-bromo-2-methylanilino)methyl]-3-methylfuran-2-carboxylic acid is sourced from PubChem (CID 103239510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).