2-[[methyl(1-thiophen-2-ylethyl)amino]methyl]benzoic acid

C15H17NO2S — CID 56828599

IUPAC2-[[methyl(1-thiophen-2-ylethyl)amino]methyl]benzoic acid
SMILESCC(c1cccs1)N(C)Cc1ccccc1C(=O)O
InChIInChI=1S/C15H17NO2S/c1-11(14-8-5-9-19-14)16(2)10-12-6-3-4-7-13(12)15(17)18/h3-9,11H,10H2,1-2H3,(H,17,18)
InChIKeyNBXSICWJVDAXAC-UHFFFAOYSA-N
MW275.37 g/mol
LogP3.64
Rot. Bonds5

About 2-[[methyl(1-thiophen-2-ylethyl)amino]methyl]benzoic acid

2-[[methyl(1-thiophen-2-ylethyl)amino]methyl]benzoic acid (PubChem CID 56828599) has the molecular formula C15H17NO2S and a molecular weight of 275.37 g/mol. Its IUPAC name is 2-[[methyl(1-thiophen-2-ylethyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[methyl(1-thiophen-2-ylethyl)amino]methyl]benzoic acid
PubChem CID56828599
Molecular FormulaC15H17NO2S
Molecular Weight275.37 g/mol
Exact Mass275.10
IUPAC Name2-[[methyl(1-thiophen-2-ylethyl)amino]methyl]benzoic acid
SMILESCC(c1cccs1)N(C)Cc1ccccc1C(=O)O
InChIInChI=1S/C15H17NO2S/c1-11(14-8-5-9-19-14)16(2)10-12-6-3-4-7-13(12)15(17)18/h3-9,11H,10H2,1-2H3,(H,17,18)
InChIKeyNBXSICWJVDAXAC-UHFFFAOYSA-N
XLogP3.64
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 ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[2-(aminomethyl)phenyl]methyl]-N-methyl-1-thiophen-2-ylethanamine
CID 54980749
2-[[methyl(pentan-2-yl)amino]methyl]benzoic acid
CID 43572310
2-methoxy-5-[[methyl(1-thiophen-2-ylethyl)amino]methyl]benzoic acid
CID 65339650
2-(2-thiophen-2-ylbutyl)benzoic acid
CID 23341830
1-[methyl(1-thiophen-2-ylethyl)amino]-3-phenylpropan-2-one
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5-[[methyl(1-thiophen-2-ylethyl)amino]methyl]furan-2-carboxylic acid
CID 54980900
4-amino-2-[[methyl(1-thiophen-2-ylethyl)amino]methyl]phenol
CID 54980602
3-[methyl(1-thiophen-2-ylethyl)amino]-2-phenylpropanoic acid
CID 63068999
2-[[bis(2-methylpropyl)amino]methyl]benzoic acid
CID 22680071
4-[[methyl(1-thiophen-2-ylethyl)amino]methyl]benzamide
CID 42926219
2-(2-aminophenyl)-N-methyl-N-(1-thiophen-2-ylethyl)acetamide
CID 61109028
2-[[methyl(1-thiophen-2-ylethyl)carbamoyl]amino]thiophene-3-carboxylic acid
CID 63114407

Frequently Asked Questions

What is the IUPAC name of 2-[[methyl(1-thiophen-2-ylethyl)amino]methyl]benzoic acid?
The IUPAC name of 2-[[methyl(1-thiophen-2-ylethyl)amino]methyl]benzoic acid (CID 56828599) is 2-[[methyl(1-thiophen-2-ylethyl)amino]methyl]benzoic acid.
What is the SMILES notation for 2-[[methyl(1-thiophen-2-ylethyl)amino]methyl]benzoic acid?
The canonical SMILES for 2-[[methyl(1-thiophen-2-ylethyl)amino]methyl]benzoic acid is CC(c1cccs1)N(C)Cc1ccccc1C(=O)O.
What is the InChIKey of 2-[[methyl(1-thiophen-2-ylethyl)amino]methyl]benzoic acid?
The InChIKey is NBXSICWJVDAXAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2S/c1-11(14-8-5-9-19-14)16(2)10-12-6-3-4-7-13(12)15(17)18/h3-9,11H,10H2,1-2H3,(H,17,18).
What are the key properties of 2-[[methyl(1-thiophen-2-ylethyl)amino]methyl]benzoic acid?
2-[[methyl(1-thiophen-2-ylethyl)amino]methyl]benzoic acid has a molecular weight of 275.37 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[methyl(1-thiophen-2-ylethyl)amino]methyl]benzoic acid is sourced from PubChem (CID 56828599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).