4-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]benzoic acid

C15H17NO2S — CID 65056095

IUPAC4-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]benzoic acid
SMILESCc1ccsc1CN(C)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C15H17NO2S/c1-11-7-8-19-14(11)10-16(2)9-12-3-5-13(6-4-12)15(17)18/h3-8H,9-10H2,1-2H3,(H,17,18)
InChIKeyOCNVEMIHKRHLON-UHFFFAOYSA-N
MW275.37 g/mol
LogP3.39
Rot. Bonds5

About 4-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]benzoic acid

4-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]benzoic acid (PubChem CID 65056095) has the molecular formula C15H17NO2S and a molecular weight of 275.37 g/mol. Its IUPAC name is 4-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]benzoic acid
PubChem CID65056095
Molecular FormulaC15H17NO2S
Molecular Weight275.37 g/mol
Exact Mass275.10
IUPAC Name4-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]benzoic acid
SMILESCc1ccsc1CN(C)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C15H17NO2S/c1-11-7-8-19-14(11)10-16(2)9-12-3-5-13(6-4-12)15(17)18/h3-8H,9-10H2,1-2H3,(H,17,18)
InChIKeyOCNVEMIHKRHLON-UHFFFAOYSA-N
XLogP3.39
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[methyl-[(3-methylthiophen-2-yl)methyl]amino]propan-1-ol
CID 115216990
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CID 61481680
4-[[methyl(propyl)amino]methyl]benzoic acid
CID 39241525
4-[[furan-3-ylmethyl(methyl)amino]methyl]benzoic acid
CID 61422241
5-[methyl-[(3-methylthiophen-2-yl)methyl]sulfamoyl]furan-2-carboxylic acid
CID 60951268
4-[[methyl-[(5-methyl-3-pyridinyl)methyl]amino]methyl]benzoic acid
CID 102877423
3-methyl-4-[[methyl-[(4-methylphenyl)methyl]amino]methyl]benzoic acid
CID 114485374
4-[[(4-bromo-3-fluorophenyl)methyl-methylamino]methyl]benzoic acid
CID 81441486
4-[[(2-hydroxy-5-methylphenyl)methyl-methylamino]methyl]benzoic acid
CID 65056262
4-bromo-N-methyl-N-[(3-methylthiophen-2-yl)methyl]benzamide
CID 60651279
N-methyl-N-[(3-methylthiophen-2-yl)methyl]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 8749161
bicyclo[2.2.0]hexa-1,3,5-triene;4-[[ethyl(methyl)amino]methyl]benzoic acid;hydrochloride
CID 70353921

Frequently Asked Questions

What is the IUPAC name of 4-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]benzoic acid (CID 65056095) is 4-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]benzoic acid is Cc1ccsc1CN(C)Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]benzoic acid?
The InChIKey is OCNVEMIHKRHLON-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2S/c1-11-7-8-19-14(11)10-16(2)9-12-3-5-13(6-4-12)15(17)18/h3-8H,9-10H2,1-2H3,(H,17,18).
What are the key properties of 4-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]benzoic acid?
4-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]benzoic acid has a molecular weight of 275.37 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]benzoic acid is sourced from PubChem (CID 65056095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).