3-(N-butyl-4-ethylanilino)-2-methylpropanoic acid

C16H25NO2 — CID 82318061

IUPAC3-(N-butyl-4-ethylanilino)-2-methylpropanoic acid
SMILESCCCCN(CC(C)C(=O)O)c1ccc(CC)cc1
InChIInChI=1S/C16H25NO2/c1-4-6-11-17(12-13(3)16(18)19)15-9-7-14(5-2)8-10-15/h7-10,13H,4-6,11-12H2,1-3H3,(H,18,19)
InChIKeyXGWRIKGUJRBJON-UHFFFAOYSA-N
MW263.38 g/mol
LogP3.58
Rot. Bonds8

About 3-(N-butyl-4-ethylanilino)-2-methylpropanoic acid

3-(N-butyl-4-ethylanilino)-2-methylpropanoic acid (PubChem CID 82318061) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is 3-(N-butyl-4-ethylanilino)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(N-butyl-4-ethylanilino)-2-methylpropanoic acid
PubChem CID82318061
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Name3-(N-butyl-4-ethylanilino)-2-methylpropanoic acid
SMILESCCCCN(CC(C)C(=O)O)c1ccc(CC)cc1
InChIInChI=1S/C16H25NO2/c1-4-6-11-17(12-13(3)16(18)19)15-9-7-14(5-2)8-10-15/h7-10,13H,4-6,11-12H2,1-3H3,(H,18,19)
InChIKeyXGWRIKGUJRBJON-UHFFFAOYSA-N
XLogP3.58
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 53.58
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-ethyl-N-propylanilino)-2-methylpropanoic acid
CID 82317884
3-(4-methoxy-N-pentylanilino)-2-methylpropanoic acid
CID 82318188
3-(4-ethoxycarbonyl-N-propylanilino)-2-methylpropanoic acid
CID 82317833
3-[4-ethyl-N-(2-methylpropyl)anilino]propanoic acid
CID 82319275
3-(N-butyl-2-chloroanilino)-2-methylpropanoic acid
CID 82318030
2-methyl-3-[N-propyl-4-(trifluoromethyl)anilino]propanoic acid
CID 82317921
(2R)-2-(4-ethyl-N-propylanilino)propanoic acid
CID 125045091
2-amino-3-[4-(dibutylamino)phenyl]propanoic acid
CID 170879560
3-(N-butyl-2,4,6-trimethylanilino)-2-methylpropanoic acid
CID 82318042
3-(3,4-difluoro-N-propylanilino)-2-methylpropanoic acid
CID 82317923
3-(3-methoxy-N-pentylanilino)-2-methylpropanoic acid
CID 82318197
3-(N-ethyl-4-propan-2-ylanilino)-2-methylpropanoic acid
CID 82318873

Frequently Asked Questions

What is the IUPAC name of 3-(N-butyl-4-ethylanilino)-2-methylpropanoic acid?
The IUPAC name of 3-(N-butyl-4-ethylanilino)-2-methylpropanoic acid (CID 82318061) is 3-(N-butyl-4-ethylanilino)-2-methylpropanoic acid.
What is the SMILES notation for 3-(N-butyl-4-ethylanilino)-2-methylpropanoic acid?
The canonical SMILES for 3-(N-butyl-4-ethylanilino)-2-methylpropanoic acid is CCCCN(CC(C)C(=O)O)c1ccc(CC)cc1.
What is the InChIKey of 3-(N-butyl-4-ethylanilino)-2-methylpropanoic acid?
The InChIKey is XGWRIKGUJRBJON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-4-6-11-17(12-13(3)16(18)19)15-9-7-14(5-2)8-10-15/h7-10,13H,4-6,11-12H2,1-3H3,(H,18,19).
What are the key properties of 3-(N-butyl-4-ethylanilino)-2-methylpropanoic acid?
3-(N-butyl-4-ethylanilino)-2-methylpropanoic acid has a molecular weight of 263.38 g/mol, XLogP of 3.58, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-butyl-4-ethylanilino)-2-methylpropanoic acid is sourced from PubChem (CID 82318061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).