3-(4-methyl-N-pentan-3-ylanilino)propanoic acid

C15H23NO2 — CID 65059736

IUPAC3-(4-methyl-N-pentan-3-ylanilino)propanoic acid
SMILESCCC(CC)N(CCC(=O)O)c1ccc(C)cc1
InChIInChI=1S/C15H23NO2/c1-4-13(5-2)16(11-10-15(17)18)14-8-6-12(3)7-9-14/h6-9,13H,4-5,10-11H2,1-3H3,(H,17,18)
InChIKeyWPPROJSCRYGSCL-UHFFFAOYSA-N
MW249.35 g/mol
LogP3.46
Rot. Bonds7

About 3-(4-methyl-N-pentan-3-ylanilino)propanoic acid

3-(4-methyl-N-pentan-3-ylanilino)propanoic acid (PubChem CID 65059736) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is 3-(4-methyl-N-pentan-3-ylanilino)propanoic acid.

Molecular Properties

Compound Name3-(4-methyl-N-pentan-3-ylanilino)propanoic acid
PubChem CID65059736
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Name3-(4-methyl-N-pentan-3-ylanilino)propanoic acid
SMILESCCC(CC)N(CCC(=O)O)c1ccc(C)cc1
InChIInChI=1S/C15H23NO2/c1-4-13(5-2)16(11-10-15(17)18)14-8-6-12(3)7-9-14/h6-9,13H,4-5,10-11H2,1-3H3,(H,17,18)
InChIKeyWPPROJSCRYGSCL-UHFFFAOYSA-N
XLogP3.46
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

3-(N-(1-amino-1-oxopropan-2-yl)-4-methylanilino)propanoic acid
CID 60838715
3-(2-methyl-N-pentan-3-ylanilino)propanoic acid
CID 65059233
3-(N-[butan-2-yl(methyl)carbamoyl]-4-methylanilino)propanoic acid
CID 61196799
3-[N-(2-aminobutanoyl)-4-methylanilino]propanoic acid
CID 61162035
(2S)-2-(4-methyl-N-propylanilino)butanoic acid
CID 100517320
3-[4-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]anilino]propanoic acid
CID 65059451
3-[N-(2-ethylsulfonylethyl)-4-methylanilino]propanoic acid
CID 60839394
3-[N-(2-hydroxypropyl)-4-methylanilino]propanoic acid
CID 60886015
3-[[methyl-[1-(4-methylphenyl)butan-2-yl]carbamoyl]amino]propanoic acid
CID 122017579
3-(N-(2-aminoacetyl)-4-methylanilino)propanoic acid
CID 61161445
3-(N-(2-acetamidoacetyl)-4-methylanilino)propanoic acid
CID 60844379
3-[4-methyl-N-[3-(propan-2-ylamino)propanoyl]anilino]propanoic acid
CID 61159717

Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-N-pentan-3-ylanilino)propanoic acid?
The IUPAC name of 3-(4-methyl-N-pentan-3-ylanilino)propanoic acid (CID 65059736) is 3-(4-methyl-N-pentan-3-ylanilino)propanoic acid.
What is the SMILES notation for 3-(4-methyl-N-pentan-3-ylanilino)propanoic acid?
The canonical SMILES for 3-(4-methyl-N-pentan-3-ylanilino)propanoic acid is CCC(CC)N(CCC(=O)O)c1ccc(C)cc1.
What is the InChIKey of 3-(4-methyl-N-pentan-3-ylanilino)propanoic acid?
The InChIKey is WPPROJSCRYGSCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-4-13(5-2)16(11-10-15(17)18)14-8-6-12(3)7-9-14/h6-9,13H,4-5,10-11H2,1-3H3,(H,17,18).
What are the key properties of 3-(4-methyl-N-pentan-3-ylanilino)propanoic acid?
3-(4-methyl-N-pentan-3-ylanilino)propanoic acid has a molecular weight of 249.35 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-N-pentan-3-ylanilino)propanoic acid is sourced from PubChem (CID 65059736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).