3-[[1-(5-methylthiophen-2-yl)propan-2-ylamino]methyl]benzoic acid

C16H19NO2S — CID 103254218

IUPAC3-[[1-(5-methylthiophen-2-yl)propan-2-ylamino]methyl]benzoic acid
SMILESCc1ccc(CC(C)NCc2cccc(C(=O)O)c2)s1
InChIInChI=1S/C16H19NO2S/c1-11(8-15-7-6-12(2)20-15)17-10-13-4-3-5-14(9-13)16(18)19/h3-7,9,11,17H,8,10H2,1-2H3,(H,18,19)
InChIKeyHYRYCCCSTFSDCI-UHFFFAOYSA-N
MW289.40 g/mol
LogP3.48
Rot. Bonds6

About 3-[[1-(5-methylthiophen-2-yl)propan-2-ylamino]methyl]benzoic acid

3-[[1-(5-methylthiophen-2-yl)propan-2-ylamino]methyl]benzoic acid (PubChem CID 103254218) has the molecular formula C16H19NO2S and a molecular weight of 289.40 g/mol. Its IUPAC name is 3-[[1-(5-methylthiophen-2-yl)propan-2-ylamino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[1-(5-methylthiophen-2-yl)propan-2-ylamino]methyl]benzoic acid
PubChem CID103254218
Molecular FormulaC16H19NO2S
Molecular Weight289.40 g/mol
Exact Mass289.11
IUPAC Name3-[[1-(5-methylthiophen-2-yl)propan-2-ylamino]methyl]benzoic acid
SMILESCc1ccc(CC(C)NCc2cccc(C(=O)O)c2)s1
InChIInChI=1S/C16H19NO2S/c1-11(8-15-7-6-12(2)20-15)17-10-13-4-3-5-14(9-13)16(18)19/h3-7,9,11,17H,8,10H2,1-2H3,(H,18,19)
InChIKeyHYRYCCCSTFSDCI-UHFFFAOYSA-N
XLogP3.48
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 ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-[[1-(5-methylthiophen-2-yl)propan-2-ylamino]methyl]pyridine-2-carboxylic acid
CID 106904746
3-[[[(2S)-1-[methyl(propan-2-yl)amino]propan-2-yl]amino]methyl]benzoic acid
CID 122034530
N-[(5-methylthiophen-2-yl)methyl]-1-phenylpropan-2-amine
CID 63012085
3-[[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]methyl]benzoic acid
CID 122030769
3-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]benzoic acid
CID 103256513
N-[1-(5-methylthiophen-2-yl)propan-2-yl]-3-sulfanylbenzamide
CID 107030799
3-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]benzoic acid
CID 106350971
3-[[(3-methyl-3-phenylbutan-2-yl)amino]methyl]benzoic acid
CID 122030981
3-amino-N-[1-(5-methylthiophen-2-yl)propan-2-yl]benzamide;hydrochloride
CID 119796744
3-(2-fluoropropyl)benzoic acid
CID 84658380
1-(3-chlorophenyl)-N-[(5-methylthiophen-2-yl)methyl]propan-2-amine
CID 43694725
3-[(5-methylthiophen-2-yl)methylsulfamoyl]benzoic acid
CID 61072894

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(5-methylthiophen-2-yl)propan-2-ylamino]methyl]benzoic acid?
The IUPAC name of 3-[[1-(5-methylthiophen-2-yl)propan-2-ylamino]methyl]benzoic acid (CID 103254218) is 3-[[1-(5-methylthiophen-2-yl)propan-2-ylamino]methyl]benzoic acid.
What is the SMILES notation for 3-[[1-(5-methylthiophen-2-yl)propan-2-ylamino]methyl]benzoic acid?
The canonical SMILES for 3-[[1-(5-methylthiophen-2-yl)propan-2-ylamino]methyl]benzoic acid is Cc1ccc(CC(C)NCc2cccc(C(=O)O)c2)s1.
What is the InChIKey of 3-[[1-(5-methylthiophen-2-yl)propan-2-ylamino]methyl]benzoic acid?
The InChIKey is HYRYCCCSTFSDCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2S/c1-11(8-15-7-6-12(2)20-15)17-10-13-4-3-5-14(9-13)16(18)19/h3-7,9,11,17H,8,10H2,1-2H3,(H,18,19).
What are the key properties of 3-[[1-(5-methylthiophen-2-yl)propan-2-ylamino]methyl]benzoic acid?
3-[[1-(5-methylthiophen-2-yl)propan-2-ylamino]methyl]benzoic acid has a molecular weight of 289.40 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(5-methylthiophen-2-yl)propan-2-ylamino]methyl]benzoic acid is sourced from PubChem (CID 103254218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).