3-(2,5-dimethyl-N-propylanilino)-2-methylpropanoic acid

C15H23NO2 — CID 82317845

IUPAC3-(2,5-dimethyl-N-propylanilino)-2-methylpropanoic acid
SMILESCCCN(CC(C)C(=O)O)c1cc(C)ccc1C
InChIInChI=1S/C15H23NO2/c1-5-8-16(10-13(4)15(17)18)14-9-11(2)6-7-12(14)3/h6-7,9,13H,5,8,10H2,1-4H3,(H,17,18)
InChIKeyJVOMFTJWCYRYOH-UHFFFAOYSA-N
MW249.35 g/mol
LogP3.24
Rot. Bonds6

About 3-(2,5-dimethyl-N-propylanilino)-2-methylpropanoic acid

3-(2,5-dimethyl-N-propylanilino)-2-methylpropanoic acid (PubChem CID 82317845) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is 3-(2,5-dimethyl-N-propylanilino)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(2,5-dimethyl-N-propylanilino)-2-methylpropanoic acid
PubChem CID82317845
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Name3-(2,5-dimethyl-N-propylanilino)-2-methylpropanoic acid
SMILESCCCN(CC(C)C(=O)O)c1cc(C)ccc1C
InChIInChI=1S/C15H23NO2/c1-5-8-16(10-13(4)15(17)18)14-9-11(2)6-7-12(14)3/h6-7,9,13H,5,8,10H2,1-4H3,(H,17,18)
InChIKeyJVOMFTJWCYRYOH-UHFFFAOYSA-N
XLogP3.24
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,5-dimethyl-N,N-dipropylaniline
CID 13113808
3-(2,5-difluoro-N-propylanilino)-2-methylpropanoic acid
CID 82317919
3-(2,5-dichloro-N-propylanilino)-2-methylpropanoic acid
CID 82317877
3-(N-butyl-2,4,6-trimethylanilino)-2-methylpropanoic acid
CID 82318042
3-[N-(2-carboxyethyl)-2,5-dimethylanilino]propanoic acid
CID 19706421
3-(3,4-difluoro-N-propylanilino)-2-methylpropanoic acid
CID 82317923
3-(N-butanoyl-2,4-dimethylanilino)-2-methylpropanoic acid
CID 82320825
3-(4-ethyl-N-propylanilino)-2-methylpropanoic acid
CID 82317884
3-(2,4-dimethyl-N-pentanoylanilino)-2-methylpropanoic acid
CID 82320928
3-(2-cyano-N-propylanilino)-2-methylpropanoic acid
CID 82317874
3-(2,4-dimethyl-N-prop-2-enylanilino)-2-methylpropanoic acid
CID 82317685
3-(4-ethoxycarbonyl-N-propylanilino)-2-methylpropanoic acid
CID 82317833

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethyl-N-propylanilino)-2-methylpropanoic acid?
The IUPAC name of 3-(2,5-dimethyl-N-propylanilino)-2-methylpropanoic acid (CID 82317845) is 3-(2,5-dimethyl-N-propylanilino)-2-methylpropanoic acid.
What is the SMILES notation for 3-(2,5-dimethyl-N-propylanilino)-2-methylpropanoic acid?
The canonical SMILES for 3-(2,5-dimethyl-N-propylanilino)-2-methylpropanoic acid is CCCN(CC(C)C(=O)O)c1cc(C)ccc1C.
What is the InChIKey of 3-(2,5-dimethyl-N-propylanilino)-2-methylpropanoic acid?
The InChIKey is JVOMFTJWCYRYOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-5-8-16(10-13(4)15(17)18)14-9-11(2)6-7-12(14)3/h6-7,9,13H,5,8,10H2,1-4H3,(H,17,18).
What are the key properties of 3-(2,5-dimethyl-N-propylanilino)-2-methylpropanoic acid?
3-(2,5-dimethyl-N-propylanilino)-2-methylpropanoic acid has a molecular weight of 249.35 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethyl-N-propylanilino)-2-methylpropanoic acid is sourced from PubChem (CID 82317845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).