3-[4-ethyl-N-(2-methylpropyl)anilino]propanoic acid

C15H23NO2 — CID 82319275

IUPAC3-[4-ethyl-N-(2-methylpropyl)anilino]propanoic acid
SMILESCCc1ccc(N(CCC(=O)O)CC(C)C)cc1
InChIInChI=1S/C15H23NO2/c1-4-13-5-7-14(8-6-13)16(11-12(2)3)10-9-15(17)18/h5-8,12H,4,9-11H2,1-3H3,(H,17,18)
InChIKeyATNGRIYKFWZRQZ-UHFFFAOYSA-N
MW249.35 g/mol
LogP3.19
Rot. Bonds7

About 3-[4-ethyl-N-(2-methylpropyl)anilino]propanoic acid

3-[4-ethyl-N-(2-methylpropyl)anilino]propanoic acid (PubChem CID 82319275) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is 3-[4-ethyl-N-(2-methylpropyl)anilino]propanoic acid.

Molecular Properties

Compound Name3-[4-ethyl-N-(2-methylpropyl)anilino]propanoic acid
PubChem CID82319275
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Name3-[4-ethyl-N-(2-methylpropyl)anilino]propanoic acid
SMILESCCc1ccc(N(CCC(=O)O)CC(C)C)cc1
InChIInChI=1S/C15H23NO2/c1-4-13-5-7-14(8-6-13)16(11-12(2)3)10-9-15(17)18/h5-8,12H,4,9-11H2,1-3H3,(H,17,18)
InChIKeyATNGRIYKFWZRQZ-UHFFFAOYSA-N
XLogP3.19
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 ≤ 53.19
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-[3-(dimethylamino)propyl]-4-ethylanilino]propanoic acid
CID 82319981
3-[3-fluoro-N-(2-methylpropyl)anilino]propanoic acid
CID 82319254
3-(4-ethyl-N-propylanilino)-2-methylpropanoic acid
CID 82317884
3-[N-(2-hydroxypropyl)-4-methylanilino]propanoic acid
CID 60886015
3-(N-butyl-4-ethylanilino)-2-methylpropanoic acid
CID 82318061
3-[4-ethyl-N-[(2-methylphenyl)methyl]anilino]propanoic acid
CID 82317491
3-[4-tert-butyl-N-(3-methylbutyl)anilino]propanoic acid
CID 82319128
3-(N-(3-amino-2-methyl-3-oxopropyl)-4-methylanilino)propanoic acid
CID 54925476
3-[(4-ethylbenzoyl)-methylamino]propanoic acid
CID 60989059
3-[N-ethyl-4-(2-methylpropoxy)anilino]propanoic acid
CID 82318812
3-[4-(diethylamino)-N-propylanilino]propanoic acid
CID 82317732
ethyl 3-(N-(3-ethoxy-3-oxopropyl)-4-ethylanilino)propanoate
CID 102182276

Frequently Asked Questions

What is the IUPAC name of 3-[4-ethyl-N-(2-methylpropyl)anilino]propanoic acid?
The IUPAC name of 3-[4-ethyl-N-(2-methylpropyl)anilino]propanoic acid (CID 82319275) is 3-[4-ethyl-N-(2-methylpropyl)anilino]propanoic acid.
What is the SMILES notation for 3-[4-ethyl-N-(2-methylpropyl)anilino]propanoic acid?
The canonical SMILES for 3-[4-ethyl-N-(2-methylpropyl)anilino]propanoic acid is CCc1ccc(N(CCC(=O)O)CC(C)C)cc1.
What is the InChIKey of 3-[4-ethyl-N-(2-methylpropyl)anilino]propanoic acid?
The InChIKey is ATNGRIYKFWZRQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-4-13-5-7-14(8-6-13)16(11-12(2)3)10-9-15(17)18/h5-8,12H,4,9-11H2,1-3H3,(H,17,18).
What are the key properties of 3-[4-ethyl-N-(2-methylpropyl)anilino]propanoic acid?
3-[4-ethyl-N-(2-methylpropyl)anilino]propanoic acid has a molecular weight of 249.35 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-ethyl-N-(2-methylpropyl)anilino]propanoic acid is sourced from PubChem (CID 82319275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).