2-amino-6-[[methyl(thiophen-3-ylmethyl)amino]methyl]benzoic acid

C14H16N2O2S — CID 104824331

IUPAC2-amino-6-[[methyl(thiophen-3-ylmethyl)amino]methyl]benzoic acid
SMILESCN(Cc1ccsc1)Cc1cccc(N)c1C(=O)O
InChIInChI=1S/C14H16N2O2S/c1-16(7-10-5-6-19-9-10)8-11-3-2-4-12(15)13(11)14(17)18/h2-6,9H,7-8,15H2,1H3,(H,17,18)
InChIKeyJISJEUHHSJRDOO-UHFFFAOYSA-N
MW276.36 g/mol
LogP2.66
Rot. Bonds5

About 2-amino-6-[[methyl(thiophen-3-ylmethyl)amino]methyl]benzoic acid

2-amino-6-[[methyl(thiophen-3-ylmethyl)amino]methyl]benzoic acid (PubChem CID 104824331) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is 2-amino-6-[[methyl(thiophen-3-ylmethyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name2-amino-6-[[methyl(thiophen-3-ylmethyl)amino]methyl]benzoic acid
PubChem CID104824331
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Name2-amino-6-[[methyl(thiophen-3-ylmethyl)amino]methyl]benzoic acid
SMILESCN(Cc1ccsc1)Cc1cccc(N)c1C(=O)O
InChIInChI=1S/C14H16N2O2S/c1-16(7-10-5-6-19-9-10)8-11-3-2-4-12(15)13(11)14(17)18/h2-6,9H,7-8,15H2,1H3,(H,17,18)
InChIKeyJISJEUHHSJRDOO-UHFFFAOYSA-N
XLogP2.66
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-amino-6-[[(3-fluorophenyl)methyl-methylamino]methyl]benzoic acid
CID 104824281
2-amino-6-[[(4-bromophenyl)methyl-methylamino]methyl]benzoic acid
CID 104824428
2-amino-6-[[methyl(thiophen-2-ylmethyl)amino]methyl]benzoic acid
CID 104824329
2-amino-6-[[methyl-[(2-methylphenyl)methyl]amino]methyl]benzoic acid
CID 104824358
2-amino-6-[[methyl(pyridin-3-ylmethyl)amino]methyl]benzoic acid
CID 104824341
3-[[methyl(thiophen-3-ylmethyl)amino]methyl]pyridine-2-carboxylic acid
CID 63069142
2-amino-6-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]benzoic acid
CID 104824459
3-[2-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76908228
1-[methyl(thiophen-3-ylmethyl)amino]-3-phenylpropan-2-one
CID 62053360
3-[[methyl(thiophen-3-ylmethyl)amino]methyl]thiophene-2-carbohydrazide
CID 63640383
5-[[methyl(thiophen-3-ylmethyl)amino]methyl]furan-3-carboxylic acid
CID 62268165
3-amino-2-hydroxy-N-methyl-N-(thiophen-3-ylmethyl)benzamide
CID 113386383

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[[methyl(thiophen-3-ylmethyl)amino]methyl]benzoic acid?
The IUPAC name of 2-amino-6-[[methyl(thiophen-3-ylmethyl)amino]methyl]benzoic acid (CID 104824331) is 2-amino-6-[[methyl(thiophen-3-ylmethyl)amino]methyl]benzoic acid.
What is the SMILES notation for 2-amino-6-[[methyl(thiophen-3-ylmethyl)amino]methyl]benzoic acid?
The canonical SMILES for 2-amino-6-[[methyl(thiophen-3-ylmethyl)amino]methyl]benzoic acid is CN(Cc1ccsc1)Cc1cccc(N)c1C(=O)O.
What is the InChIKey of 2-amino-6-[[methyl(thiophen-3-ylmethyl)amino]methyl]benzoic acid?
The InChIKey is JISJEUHHSJRDOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-16(7-10-5-6-19-9-10)8-11-3-2-4-12(15)13(11)14(17)18/h2-6,9H,7-8,15H2,1H3,(H,17,18).
What are the key properties of 2-amino-6-[[methyl(thiophen-3-ylmethyl)amino]methyl]benzoic acid?
2-amino-6-[[methyl(thiophen-3-ylmethyl)amino]methyl]benzoic acid has a molecular weight of 276.36 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[[methyl(thiophen-3-ylmethyl)amino]methyl]benzoic acid is sourced from PubChem (CID 104824331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).