3-[[[2-(methylamino)acetyl]amino]methyl]benzoic acid

C11H14N2O3 — CID 61162466

IUPAC3-[[[2-(methylamino)acetyl]amino]methyl]benzoic acid
SMILESCNCC(=O)NCc1cccc(C(=O)O)c1
InChIInChI=1S/C11H14N2O3/c1-12-7-10(14)13-6-8-3-2-4-9(5-8)11(15)16/h2-5,12H,6-7H2,1H3,(H,13,14)(H,15,16)
InChIKeyNPVIEQVGGTXJJI-UHFFFAOYSA-N
MW222.24 g/mol
LogP0.22
Rot. Bonds5

About 3-[[[2-(methylamino)acetyl]amino]methyl]benzoic acid

3-[[[2-(methylamino)acetyl]amino]methyl]benzoic acid (PubChem CID 61162466) has the molecular formula C11H14N2O3 and a molecular weight of 222.24 g/mol. Its IUPAC name is 3-[[[2-(methylamino)acetyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[2-(methylamino)acetyl]amino]methyl]benzoic acid
PubChem CID61162466
Molecular FormulaC11H14N2O3
Molecular Weight222.24 g/mol
Exact Mass222.10
IUPAC Name3-[[[2-(methylamino)acetyl]amino]methyl]benzoic acid
SMILESCNCC(=O)NCc1cccc(C(=O)O)c1
InChIInChI=1S/C11H14N2O3/c1-12-7-10(14)13-6-8-3-2-4-9(5-8)11(15)16/h2-5,12H,6-7H2,1H3,(H,13,14)(H,15,16)
InChIKeyNPVIEQVGGTXJJI-UHFFFAOYSA-N
XLogP0.22
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 50.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(propanoylamino)methyl]benzoic acid
CID 20745849
3-[(butanoylamino)methyl]benzoic acid
CID 60895851
3-[[(2-anilinoacetyl)amino]methyl]benzoic acid
CID 61161502
2-(methylamino)-N-[(3-methylphenyl)methyl]acetamide
CID 60913954
3-[[[2-(3-methylphenyl)acetyl]amino]methyl]benzoic acid
CID 62388861
3-[[[2-(cyclopropylmethylamino)acetyl]amino]methyl]benzoic acid
CID 61160544
3-[(3,3,3-trifluoropropanoylamino)methyl]benzoic acid
CID 60894410
3-(benzamidomethyl)benzoic acid;ethane
CID 90875099
3-[[[2-(2-hydroxyphenyl)acetyl]amino]methyl]benzoic acid
CID 80722615
3-[(but-3-enoylamino)methyl]benzoic acid
CID 62683980
tert-butyl N-[[3-[[[2-(methylamino)acetyl]amino]methyl]phenyl]methyl]carbamate
CID 174196710
3-[(nonanoylamino)methyl]benzoic acid
CID 60894775

Frequently Asked Questions

What is the IUPAC name of 3-[[[2-(methylamino)acetyl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[[2-(methylamino)acetyl]amino]methyl]benzoic acid (CID 61162466) is 3-[[[2-(methylamino)acetyl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[2-(methylamino)acetyl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[[2-(methylamino)acetyl]amino]methyl]benzoic acid is CNCC(=O)NCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[[2-(methylamino)acetyl]amino]methyl]benzoic acid?
The InChIKey is NPVIEQVGGTXJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3/c1-12-7-10(14)13-6-8-3-2-4-9(5-8)11(15)16/h2-5,12H,6-7H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 3-[[[2-(methylamino)acetyl]amino]methyl]benzoic acid?
3-[[[2-(methylamino)acetyl]amino]methyl]benzoic acid has a molecular weight of 222.24 g/mol, XLogP of 0.22, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-(methylamino)acetyl]amino]methyl]benzoic acid is sourced from PubChem (CID 61162466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).