3-(3,5-dimethylanilino)propanoic acid

C11H15NO2 — CID 2434842

IUPAC3-(3,5-dimethylanilino)propanoic acid
SMILESCc1cc(C)cc(NCCC(=O)O)c1
InChIInChI=1S/C11H15NO2/c1-8-5-9(2)7-10(6-8)12-4-3-11(13)14/h5-7,12H,3-4H2,1-2H3,(H,13,14)
InChIKeyPGAGGEQLCSLYEO-UHFFFAOYSA-N
MW193.25 g/mol
LogP2.19
Rot. Bonds4

About 3-(3,5-dimethylanilino)propanoic acid

3-(3,5-dimethylanilino)propanoic acid (PubChem CID 2434842) has the molecular formula C11H15NO2 and a molecular weight of 193.25 g/mol. Its IUPAC name is 3-(3,5-dimethylanilino)propanoic acid.

Molecular Properties

Compound Name3-(3,5-dimethylanilino)propanoic acid
PubChem CID2434842
Molecular FormulaC11H15NO2
Molecular Weight193.25 g/mol
Exact Mass193.11
IUPAC Name3-(3,5-dimethylanilino)propanoic acid
SMILESCc1cc(C)cc(NCCC(=O)O)c1
InChIInChI=1S/C11H15NO2/c1-8-5-9(2)7-10(6-8)12-4-3-11(13)14/h5-7,12H,3-4H2,1-2H3,(H,13,14)
InChIKeyPGAGGEQLCSLYEO-UHFFFAOYSA-N
XLogP2.19
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylanilino)propanoic acid?
The IUPAC name of 3-(3,5-dimethylanilino)propanoic acid (CID 2434842) is 3-(3,5-dimethylanilino)propanoic acid.
What is the SMILES notation for 3-(3,5-dimethylanilino)propanoic acid?
The canonical SMILES for 3-(3,5-dimethylanilino)propanoic acid is Cc1cc(C)cc(NCCC(=O)O)c1.
What is the InChIKey of 3-(3,5-dimethylanilino)propanoic acid?
The InChIKey is PGAGGEQLCSLYEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2/c1-8-5-9(2)7-10(6-8)12-4-3-11(13)14/h5-7,12H,3-4H2,1-2H3,(H,13,14).
What are the key properties of 3-(3,5-dimethylanilino)propanoic acid?
3-(3,5-dimethylanilino)propanoic acid has a molecular weight of 193.25 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylanilino)propanoic acid is sourced from PubChem (CID 2434842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).