2-methyl-4-(N-methyl-4-propylanilino)butanoic acid

C15H23NO2 — CID 115220616

IUPAC2-methyl-4-(N-methyl-4-propylanilino)butanoic acid
SMILESCCCc1ccc(N(C)CCC(C)C(=O)O)cc1
InChIInChI=1S/C15H23NO2/c1-4-5-13-6-8-14(9-7-13)16(3)11-10-12(2)15(17)18/h6-9,12H,4-5,10-11H2,1-3H3,(H,17,18)
InChIKeyIDWVTDOPQGQXON-UHFFFAOYSA-N
MW249.35 g/mol
LogP3.19
Rot. Bonds7

About 2-methyl-4-(N-methyl-4-propylanilino)butanoic acid

2-methyl-4-(N-methyl-4-propylanilino)butanoic acid (PubChem CID 115220616) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is 2-methyl-4-(N-methyl-4-propylanilino)butanoic acid.

Molecular Properties

Compound Name2-methyl-4-(N-methyl-4-propylanilino)butanoic acid
PubChem CID115220616
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Name2-methyl-4-(N-methyl-4-propylanilino)butanoic acid
SMILESCCCc1ccc(N(C)CCC(C)C(=O)O)cc1
InChIInChI=1S/C15H23NO2/c1-4-5-13-6-8-14(9-7-13)16(3)11-10-12(2)15(17)18/h6-9,12H,4-5,10-11H2,1-3H3,(H,17,18)
InChIKeyIDWVTDOPQGQXON-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

4-(4-methoxy-N-methylanilino)-2-methylbutanoic acid
CID 115220604
3-methyl-2-[(N-methyl-4-propylanilino)methyl]butanoic acid
CID 115250258
methyl-(4-propylphenyl)carbamic acid
CID 115170704
2-(N-methyl-4-propylanilino)butanedioic acid
CID 115144318
2-(4-propylphenyl)propanoic acid
CID 14880971
2-methyl-4-phenylbutanoic acid
CID 66896591
ethyl 2-(ethylamino)-4-(4-fluoro-N-methylanilino)butanoate
CID 63054507
methyl 2-[(N-methyl-4-propylanilino)methyl]butanoate
CID 115253064
3-(4-ethyl-N-propylanilino)-2-methylpropanoic acid
CID 82317884
2-amino-4-(N-methyl-4-propan-2-ylanilino)butanoic acid
CID 115241080
4-amino-1-(N-methyl-4-propylanilino)butan-2-ol
CID 117039080
N,4-dibutyl-N-methylaniline
CID 118183375

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(N-methyl-4-propylanilino)butanoic acid?
The IUPAC name of 2-methyl-4-(N-methyl-4-propylanilino)butanoic acid (CID 115220616) is 2-methyl-4-(N-methyl-4-propylanilino)butanoic acid.
What is the SMILES notation for 2-methyl-4-(N-methyl-4-propylanilino)butanoic acid?
The canonical SMILES for 2-methyl-4-(N-methyl-4-propylanilino)butanoic acid is CCCc1ccc(N(C)CCC(C)C(=O)O)cc1.
What is the InChIKey of 2-methyl-4-(N-methyl-4-propylanilino)butanoic acid?
The InChIKey is IDWVTDOPQGQXON-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-4-5-13-6-8-14(9-7-13)16(3)11-10-12(2)15(17)18/h6-9,12H,4-5,10-11H2,1-3H3,(H,17,18).
What are the key properties of 2-methyl-4-(N-methyl-4-propylanilino)butanoic acid?
2-methyl-4-(N-methyl-4-propylanilino)butanoic 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 2-methyl-4-(N-methyl-4-propylanilino)butanoic acid is sourced from PubChem (CID 115220616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).