2-methyl-4-(1-thiophen-2-ylbutylamino)benzoic acid

C16H19NO2S — CID 81282435

IUPAC2-methyl-4-(1-thiophen-2-ylbutylamino)benzoic acid
SMILESCCCC(Nc1ccc(C(=O)O)c(C)c1)c1cccs1
InChIInChI=1S/C16H19NO2S/c1-3-5-14(15-6-4-9-20-15)17-12-7-8-13(16(18)19)11(2)10-12/h4,6-10,14,17H,3,5H2,1-2H3,(H,18,19)
InChIKeyVIJLUPBMRYIIKM-UHFFFAOYSA-N
MW289.40 g/mol
LogP4.71
Rot. Bonds6

About 2-methyl-4-(1-thiophen-2-ylbutylamino)benzoic acid

2-methyl-4-(1-thiophen-2-ylbutylamino)benzoic acid (PubChem CID 81282435) has the molecular formula C16H19NO2S and a molecular weight of 289.40 g/mol. Its IUPAC name is 2-methyl-4-(1-thiophen-2-ylbutylamino)benzoic acid.

Molecular Properties

Compound Name2-methyl-4-(1-thiophen-2-ylbutylamino)benzoic acid
PubChem CID81282435
Molecular FormulaC16H19NO2S
Molecular Weight289.40 g/mol
Exact Mass289.11
IUPAC Name2-methyl-4-(1-thiophen-2-ylbutylamino)benzoic acid
SMILESCCCC(Nc1ccc(C(=O)O)c(C)c1)c1cccs1
InChIInChI=1S/C16H19NO2S/c1-3-5-14(15-6-4-9-20-15)17-12-7-8-13(16(18)19)11(2)10-12/h4,6-10,14,17H,3,5H2,1-2H3,(H,18,19)
InChIKeyVIJLUPBMRYIIKM-UHFFFAOYSA-N
XLogP4.71
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-2-(1-thiophen-2-ylbutylamino)benzoic acid
CID 107111959
4-bromo-2-(1-thiophen-2-ylbutylamino)benzoic acid
CID 114907313
2-methyl-4-[1-(1,3-thiazol-2-yl)propylamino]benzoic acid
CID 81282204
2-methyl-4-(octan-4-ylamino)benzoic acid
CID 106019638
4-(1-methoxypentan-2-ylamino)-2-methylbenzoic acid
CID 81281965
3-oxo-3-(1-thiophen-2-ylbutylamino)propanoic acid
CID 62231148
2-(4-carbamoyl-3-methylanilino)-2-thiophen-2-ylacetic acid
CID 115284419
3-methyl-5-(1-thiophen-2-ylbutylamino)-1,2-thiazole-4-carboxylic acid
CID 79402140
4-(1,3-dihydroxypropan-2-ylamino)-2-methylbenzoic acid
CID 81281888
4-(methylamino)-N-(1-thiophen-2-ylbutyl)benzamide
CID 62173495
2-N-methyl-4-N-(1-thiophen-2-ylbutyl)pyridine-2,4-diamine
CID 113367648
N-[(1S)-1-thiophen-2-ylbutyl]hydroxylamine
CID 131230047

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(1-thiophen-2-ylbutylamino)benzoic acid?
The IUPAC name of 2-methyl-4-(1-thiophen-2-ylbutylamino)benzoic acid (CID 81282435) is 2-methyl-4-(1-thiophen-2-ylbutylamino)benzoic acid.
What is the SMILES notation for 2-methyl-4-(1-thiophen-2-ylbutylamino)benzoic acid?
The canonical SMILES for 2-methyl-4-(1-thiophen-2-ylbutylamino)benzoic acid is CCCC(Nc1ccc(C(=O)O)c(C)c1)c1cccs1.
What is the InChIKey of 2-methyl-4-(1-thiophen-2-ylbutylamino)benzoic acid?
The InChIKey is VIJLUPBMRYIIKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2S/c1-3-5-14(15-6-4-9-20-15)17-12-7-8-13(16(18)19)11(2)10-12/h4,6-10,14,17H,3,5H2,1-2H3,(H,18,19).
What are the key properties of 2-methyl-4-(1-thiophen-2-ylbutylamino)benzoic acid?
2-methyl-4-(1-thiophen-2-ylbutylamino)benzoic acid has a molecular weight of 289.40 g/mol, XLogP of 4.71, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(1-thiophen-2-ylbutylamino)benzoic acid is sourced from PubChem (CID 81282435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).