2-(N-methyl-4-propan-2-ylanilino)butanoic acid

C14H21NO2 — CID 133150282

IUPAC2-(N-methyl-4-propan-2-ylanilino)butanoic acid
SMILESCCC(C(=O)O)N(C)c1ccc(C(C)C)cc1
InChIInChI=1S/C14H21NO2/c1-5-13(14(16)17)15(4)12-8-6-11(7-9-12)10(2)3/h6-10,13H,5H2,1-4H3,(H,16,17)
InChIKeyWOUILCGNGXJICU-UHFFFAOYSA-N
MW235.33 g/mol
LogP3.11
Rot. Bonds5

About 2-(N-methyl-4-propan-2-ylanilino)butanoic acid

2-(N-methyl-4-propan-2-ylanilino)butanoic acid (PubChem CID 133150282) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is 2-(N-methyl-4-propan-2-ylanilino)butanoic acid.

Molecular Properties

Compound Name2-(N-methyl-4-propan-2-ylanilino)butanoic acid
PubChem CID133150282
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name2-(N-methyl-4-propan-2-ylanilino)butanoic acid
SMILESCCC(C(=O)O)N(C)c1ccc(C(C)C)cc1
InChIInChI=1S/C14H21NO2/c1-5-13(14(16)17)15(4)12-8-6-11(7-9-12)10(2)3/h6-10,13H,5H2,1-4H3,(H,16,17)
InChIKeyWOUILCGNGXJICU-UHFFFAOYSA-N
XLogP3.11
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 53.11
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

2-[N-methyl-4-(trifluoromethyl)anilino]butanoic acid
CID 62648084
2-[methyl-(4-propan-2-ylphenyl)carbamoyl]butanoic acid
CID 115185890
2-(3-fluoro-4-hydroxy-N-methylanilino)butanoic acid
CID 68527520
2-(N-methyl-4-propan-2-ylanilino)acetic acid
CID 82113002
2-(4-cyano-N,3-dimethylanilino)butanoic acid
CID 81273602
2-[methyl-[1-(4-methylsulfanylphenyl)ethyl]amino]butanoic acid
CID 65067889
2-(4-ethylsulfanyl-N-methylanilino)propanoic acid
CID 117041875
3-(N-ethyl-4-propan-2-ylanilino)-2-methylpropanoic acid
CID 82318873
4-(4-propan-2-yl-N-(4-propan-2-ylphenyl)anilino)benzoic acid
CID 139957756
3-(N-methyl-4-propan-2-ylanilino)propanoic acid
CID 17244983
2-(N-methyl-4-propylanilino)butanedioic acid
CID 115144318
2-amino-4-(N-methyl-4-propan-2-ylanilino)butanoic acid
CID 115241080

Frequently Asked Questions

What is the IUPAC name of 2-(N-methyl-4-propan-2-ylanilino)butanoic acid?
The IUPAC name of 2-(N-methyl-4-propan-2-ylanilino)butanoic acid (CID 133150282) is 2-(N-methyl-4-propan-2-ylanilino)butanoic acid.
What is the SMILES notation for 2-(N-methyl-4-propan-2-ylanilino)butanoic acid?
The canonical SMILES for 2-(N-methyl-4-propan-2-ylanilino)butanoic acid is CCC(C(=O)O)N(C)c1ccc(C(C)C)cc1.
What is the InChIKey of 2-(N-methyl-4-propan-2-ylanilino)butanoic acid?
The InChIKey is WOUILCGNGXJICU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-5-13(14(16)17)15(4)12-8-6-11(7-9-12)10(2)3/h6-10,13H,5H2,1-4H3,(H,16,17).
What are the key properties of 2-(N-methyl-4-propan-2-ylanilino)butanoic acid?
2-(N-methyl-4-propan-2-ylanilino)butanoic acid has a molecular weight of 235.33 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-methyl-4-propan-2-ylanilino)butanoic acid is sourced from PubChem (CID 133150282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).