3-[(propanoylamino)methyl]benzoic acid

C11H13NO3 — CID 20745849

IUPAC3-[(propanoylamino)methyl]benzoic acid
SMILESCCC(=O)NCc1cccc(C(=O)O)c1
InChIInChI=1S/C11H13NO3/c1-2-10(13)12-7-8-4-3-5-9(6-8)11(14)15/h3-6H,2,7H2,1H3,(H,12,13)(H,14,15)
InChIKeyMOTBVUDZFBJCBB-UHFFFAOYSA-N
MW207.23 g/mol
LogP1.41
Rot. Bonds4

About 3-[(propanoylamino)methyl]benzoic acid

3-[(propanoylamino)methyl]benzoic acid (PubChem CID 20745849) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is 3-[(propanoylamino)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(propanoylamino)methyl]benzoic acid
PubChem CID20745849
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Name3-[(propanoylamino)methyl]benzoic acid
SMILESCCC(=O)NCc1cccc(C(=O)O)c1
InChIInChI=1S/C11H13NO3/c1-2-10(13)12-7-8-4-3-5-9(6-8)11(14)15/h3-6H,2,7H2,1H3,(H,12,13)(H,14,15)
InChIKeyMOTBVUDZFBJCBB-UHFFFAOYSA-N
XLogP1.41
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(butanoylamino)methyl]benzoic acid
CID 60895851
3-[(propanoylamino)methyl]benzamide
CID 32636451
3-[[[2-(methylamino)acetyl]amino]methyl]benzoic acid
CID 61162466
3-[(nonanoylamino)methyl]benzoic acid
CID 60894775
3-[(ethylcarbamoylamino)methyl]benzoic acid
CID 60895497
3-[[[2-(3-methylphenyl)acetyl]amino]methyl]benzoic acid
CID 62388861
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-[(propylcarbamoylamino)methyl]benzoic acid
CID 60895496
3-[(but-3-enoylamino)methyl]benzoic acid
CID 62683980
3-[[(2-anilinoacetyl)amino]methyl]benzoic acid
CID 61161502

Frequently Asked Questions

What is the IUPAC name of 3-[(propanoylamino)methyl]benzoic acid?
The IUPAC name of 3-[(propanoylamino)methyl]benzoic acid (CID 20745849) is 3-[(propanoylamino)methyl]benzoic acid.
What is the SMILES notation for 3-[(propanoylamino)methyl]benzoic acid?
The canonical SMILES for 3-[(propanoylamino)methyl]benzoic acid is CCC(=O)NCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(propanoylamino)methyl]benzoic acid?
The InChIKey is MOTBVUDZFBJCBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3/c1-2-10(13)12-7-8-4-3-5-9(6-8)11(14)15/h3-6H,2,7H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 3-[(propanoylamino)methyl]benzoic acid?
3-[(propanoylamino)methyl]benzoic acid has a molecular weight of 207.23 g/mol, XLogP of 1.41, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(propanoylamino)methyl]benzoic acid is sourced from PubChem (CID 20745849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).