5-(N-methyl-4-propan-2-ylanilino)pentanoic acid

C15H23NO2 — CID 115218927

IUPAC5-(N-methyl-4-propan-2-ylanilino)pentanoic acid
SMILESCC(C)c1ccc(N(C)CCCCC(=O)O)cc1
InChIInChI=1S/C15H23NO2/c1-12(2)13-7-9-14(10-8-13)16(3)11-5-4-6-15(17)18/h7-10,12H,4-6,11H2,1-3H3,(H,17,18)
InChIKeyGTSCFNIQSUKDPC-UHFFFAOYSA-N
MW249.35 g/mol
LogP3.50
Rot. Bonds7

About 5-(N-methyl-4-propan-2-ylanilino)pentanoic acid

5-(N-methyl-4-propan-2-ylanilino)pentanoic acid (PubChem CID 115218927) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is 5-(N-methyl-4-propan-2-ylanilino)pentanoic acid.

Molecular Properties

Compound Name5-(N-methyl-4-propan-2-ylanilino)pentanoic acid
PubChem CID115218927
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Name5-(N-methyl-4-propan-2-ylanilino)pentanoic acid
SMILESCC(C)c1ccc(N(C)CCCCC(=O)O)cc1
InChIInChI=1S/C15H23NO2/c1-12(2)13-7-9-14(10-8-13)16(3)11-5-4-6-15(17)18/h7-10,12H,4-6,11H2,1-3H3,(H,17,18)
InChIKeyGTSCFNIQSUKDPC-UHFFFAOYSA-N
XLogP3.50
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 ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(N-methyl-4-propan-2-ylanilino)butanoic acid
CID 100518153
3-(N-methyl-4-propan-2-ylanilino)propanoic acid
CID 17244983
4-(4-chloro-N-methylanilino)butanoic acid
CID 19918557
2-(N-methyl-4-propan-2-ylanilino)acetic acid
CID 82113002
3-(N-pentyl-4-propan-2-ylanilino)propanoic acid
CID 82318132
2-amino-4-(N-methyl-4-propan-2-ylanilino)butanoic acid
CID 115241080
5-(4-propan-2-ylphenyl)sulfonylpentanoic acid
CID 28971936
3-(N-formyl-4-propan-2-ylanilino)propanoic acid
CID 20848643
5-[3-(N-methylanilino)propylamino]pentanoic acid
CID 103232553
4-(4-ethylsulfonyl-N-methylanilino)butanoic acid
CID 43453320
5-(3-bromo-N-methylanilino)pentanoic acid
CID 115218995
5-amino-5-(4-propan-2-ylphenyl)pentanoic acid
CID 54908179

Frequently Asked Questions

What is the IUPAC name of 5-(N-methyl-4-propan-2-ylanilino)pentanoic acid?
The IUPAC name of 5-(N-methyl-4-propan-2-ylanilino)pentanoic acid (CID 115218927) is 5-(N-methyl-4-propan-2-ylanilino)pentanoic acid.
What is the SMILES notation for 5-(N-methyl-4-propan-2-ylanilino)pentanoic acid?
The canonical SMILES for 5-(N-methyl-4-propan-2-ylanilino)pentanoic acid is CC(C)c1ccc(N(C)CCCCC(=O)O)cc1.
What is the InChIKey of 5-(N-methyl-4-propan-2-ylanilino)pentanoic acid?
The InChIKey is GTSCFNIQSUKDPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-12(2)13-7-9-14(10-8-13)16(3)11-5-4-6-15(17)18/h7-10,12H,4-6,11H2,1-3H3,(H,17,18).
What are the key properties of 5-(N-methyl-4-propan-2-ylanilino)pentanoic acid?
5-(N-methyl-4-propan-2-ylanilino)pentanoic acid has a molecular weight of 249.35 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(N-methyl-4-propan-2-ylanilino)pentanoic acid is sourced from PubChem (CID 115218927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).