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

C14H21NO2 — CID 100517320

IUPAC(2S)-2-(4-methyl-N-propylanilino)butanoic acid
SMILESCCCN(c1ccc(C)cc1)[C@@H](CC)C(=O)O
InChIInChI=1S/C14H21NO2/c1-4-10-15(13(5-2)14(16)17)12-8-6-11(3)7-9-12/h6-9,13H,4-5,10H2,1-3H3,(H,16,17)/t13-/m0/s1
InChIKeyGPXOGHJAQXKZKU-ZDUSSCGKSA-N
MW235.33 g/mol
LogP3.07
Rot. Bonds6

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

(2S)-2-(4-methyl-N-propylanilino)butanoic acid (PubChem CID 100517320) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is (2S)-2-(4-methyl-N-propylanilino)butanoic acid.

Molecular Properties

Compound Name(2S)-2-(4-methyl-N-propylanilino)butanoic acid
PubChem CID100517320
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name(2S)-2-(4-methyl-N-propylanilino)butanoic acid
SMILESCCCN(c1ccc(C)cc1)[C@@H](CC)C(=O)O
InChIInChI=1S/C14H21NO2/c1-4-10-15(13(5-2)14(16)17)12-8-6-11(3)7-9-12/h6-9,13H,4-5,10H2,1-3H3,(H,16,17)/t13-/m0/s1
InChIKeyGPXOGHJAQXKZKU-ZDUSSCGKSA-N
XLogP3.07
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 53.07
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

(2S)-2-(4-phenoxy-N-propylanilino)butanoic acid
CID 100521174
(2R)-2-(3,4-dichloro-N-propylanilino)butanoic acid
CID 125045070
(2S)-2-(3-bromo-N-propylanilino)butanoic acid
CID 100519030
(2R)-2-(3-chloro-N-propylanilino)butanoic acid
CID 125045045
(2S)-2-(N,4-diethylanilino)butanoic acid
CID 100518092
(2R)-2-(N,4-diethylanilino)butanoic acid
CID 125044983
2-(N-ethyl-4-trimethylsilylanilino)butanoic acid
CID 59058633
3-(4-methyl-N-pentan-3-ylanilino)propanoic acid
CID 65059736
(2R)-2-(4-chloro-2-methyl-N-propylanilino)butanoic acid
CID 125045200
(2R)-2-(N-ethyl-3,5-dimethylanilino)butanoic acid
CID 100517927
2-(N-ethyl-3,5-dimethylanilino)butanoic acid
CID 133150265
2-(4-methyl-N-propylanilino)acetic acid
CID 19875097

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-methyl-N-propylanilino)butanoic acid?
The IUPAC name of (2S)-2-(4-methyl-N-propylanilino)butanoic acid (CID 100517320) is (2S)-2-(4-methyl-N-propylanilino)butanoic acid.
What is the SMILES notation for (2S)-2-(4-methyl-N-propylanilino)butanoic acid?
The canonical SMILES for (2S)-2-(4-methyl-N-propylanilino)butanoic acid is CCCN(c1ccc(C)cc1)[C@@H](CC)C(=O)O.
What is the InChIKey of (2S)-2-(4-methyl-N-propylanilino)butanoic acid?
The InChIKey is GPXOGHJAQXKZKU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H21NO2/c1-4-10-15(13(5-2)14(16)17)12-8-6-11(3)7-9-12/h6-9,13H,4-5,10H2,1-3H3,(H,16,17)/t13-/m0/s1.
What are the key properties of (2S)-2-(4-methyl-N-propylanilino)butanoic acid?
(2S)-2-(4-methyl-N-propylanilino)butanoic acid has a molecular weight of 235.33 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-methyl-N-propylanilino)butanoic acid is sourced from PubChem (CID 100517320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).