3-[(butanoylamino)methyl]benzoic acid

C12H15NO3 — CID 60895851

IUPAC3-[(butanoylamino)methyl]benzoic acid
SMILESCCCC(=O)NCc1cccc(C(=O)O)c1
InChIInChI=1S/C12H15NO3/c1-2-4-11(14)13-8-9-5-3-6-10(7-9)12(15)16/h3,5-7H,2,4,8H2,1H3,(H,13,14)(H,15,16)
InChIKeyQWQWSUGBFVNPFW-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.80
Rot. Bonds5

About 3-[(butanoylamino)methyl]benzoic acid

3-[(butanoylamino)methyl]benzoic acid (PubChem CID 60895851) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 3-[(butanoylamino)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(butanoylamino)methyl]benzoic acid
PubChem CID60895851
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name3-[(butanoylamino)methyl]benzoic acid
SMILESCCCC(=O)NCc1cccc(C(=O)O)c1
InChIInChI=1S/C12H15NO3/c1-2-4-11(14)13-8-9-5-3-6-10(7-9)12(15)16/h3,5-7H,2,4,8H2,1H3,(H,13,14)(H,15,16)
InChIKeyQWQWSUGBFVNPFW-UHFFFAOYSA-N
XLogP1.80
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(nonanoylamino)methyl]benzoic acid
CID 60894775
3-[(propanoylamino)methyl]benzoic acid
CID 20745849
3-[[[2-(methylamino)acetyl]amino]methyl]benzoic acid
CID 61162466
3-[[[4-(4-methylphenyl)-4-oxobutanoyl]amino]methyl]benzoic acid
CID 108745441
3-[(propylcarbamoylamino)methyl]benzoic acid
CID 60895496
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-[(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-[(butanoylamino)methyl]benzoic acid?
The IUPAC name of 3-[(butanoylamino)methyl]benzoic acid (CID 60895851) is 3-[(butanoylamino)methyl]benzoic acid.
What is the SMILES notation for 3-[(butanoylamino)methyl]benzoic acid?
The canonical SMILES for 3-[(butanoylamino)methyl]benzoic acid is CCCC(=O)NCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(butanoylamino)methyl]benzoic acid?
The InChIKey is QWQWSUGBFVNPFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-2-4-11(14)13-8-9-5-3-6-10(7-9)12(15)16/h3,5-7H,2,4,8H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 3-[(butanoylamino)methyl]benzoic acid?
3-[(butanoylamino)methyl]benzoic acid has a molecular weight of 221.26 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(butanoylamino)methyl]benzoic acid is sourced from PubChem (CID 60895851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).