3-(N-ethyl-4-propan-2-ylanilino)-2-methylpropanoic acid

C15H23NO2 — CID 82318873

IUPAC3-(N-ethyl-4-propan-2-ylanilino)-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)c1ccc(C(C)C)cc1
InChIInChI=1S/C15H23NO2/c1-5-16(10-12(4)15(17)18)14-8-6-13(7-9-14)11(2)3/h6-9,11-12H,5,10H2,1-4H3,(H,17,18)
InChIKeyYMBODHAUEAFATG-UHFFFAOYSA-N
MW249.35 g/mol
LogP3.36
Rot. Bonds6

About 3-(N-ethyl-4-propan-2-ylanilino)-2-methylpropanoic acid

3-(N-ethyl-4-propan-2-ylanilino)-2-methylpropanoic acid (PubChem CID 82318873) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is 3-(N-ethyl-4-propan-2-ylanilino)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(N-ethyl-4-propan-2-ylanilino)-2-methylpropanoic acid
PubChem CID82318873
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Name3-(N-ethyl-4-propan-2-ylanilino)-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)c1ccc(C(C)C)cc1
InChIInChI=1S/C15H23NO2/c1-5-16(10-12(4)15(17)18)14-8-6-13(7-9-14)11(2)3/h6-9,11-12H,5,10H2,1-4H3,(H,17,18)
InChIKeyYMBODHAUEAFATG-UHFFFAOYSA-N
XLogP3.36
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 ≤ 53.36
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-(4-tert-butyl-N-ethylanilino)-2-methylpropanoic acid
CID 82318878
3-[ethyl-[1-(4-propan-2-ylphenyl)ethyl]amino]-2-methylpropanoic acid
CID 65060726
2-methyl-3-[N-(2-methylpropanoyl)-4-propan-2-ylanilino]propanoic acid
CID 82321032
3-(N-ethylanilino)-2-methyl-1-phenylpropan-1-one
CID 62611635
3-[N-ethyl-4-(4-methylpiperidin-1-yl)anilino]-2-methylpropanoic acid
CID 82318893
3-[(6-chloropyridazin-3-yl)-ethylamino]-2-methylpropanoic acid
CID 62853490
3-(N-ethyl-4-methylanilino)-2-methyl-1-phenylpropan-1-one
CID 63483365
3-(4-ethyl-N-propylanilino)-2-methylpropanoic acid
CID 82317884
3-(N-ethyl-3-methylsulfanylanilino)-2-methylpropanoic acid
CID 82318912
ethane;N-ethyl-4-propan-2-yl-N-propylaniline
CID 145169701
3-[4-(diethylamino)phenyl]butanoic acid
CID 20697009
3-[4-(diethylamino)anilino]-2-methylpropanoic acid
CID 63179842

Frequently Asked Questions

What is the IUPAC name of 3-(N-ethyl-4-propan-2-ylanilino)-2-methylpropanoic acid?
The IUPAC name of 3-(N-ethyl-4-propan-2-ylanilino)-2-methylpropanoic acid (CID 82318873) is 3-(N-ethyl-4-propan-2-ylanilino)-2-methylpropanoic acid.
What is the SMILES notation for 3-(N-ethyl-4-propan-2-ylanilino)-2-methylpropanoic acid?
The canonical SMILES for 3-(N-ethyl-4-propan-2-ylanilino)-2-methylpropanoic acid is CCN(CC(C)C(=O)O)c1ccc(C(C)C)cc1.
What is the InChIKey of 3-(N-ethyl-4-propan-2-ylanilino)-2-methylpropanoic acid?
The InChIKey is YMBODHAUEAFATG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-5-16(10-12(4)15(17)18)14-8-6-13(7-9-14)11(2)3/h6-9,11-12H,5,10H2,1-4H3,(H,17,18).
What are the key properties of 3-(N-ethyl-4-propan-2-ylanilino)-2-methylpropanoic acid?
3-(N-ethyl-4-propan-2-ylanilino)-2-methylpropanoic acid has a molecular weight of 249.35 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-ethyl-4-propan-2-ylanilino)-2-methylpropanoic acid is sourced from PubChem (CID 82318873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).