5-(5-tert-butyl-2-methylanilino)pentanoic acid

C16H25NO2 — CID 115218859

IUPAC5-(5-tert-butyl-2-methylanilino)pentanoic acid
SMILESCc1ccc(C(C)(C)C)cc1NCCCCC(=O)O
InChIInChI=1S/C16H25NO2/c1-12-8-9-13(16(2,3)4)11-14(12)17-10-6-5-7-15(18)19/h8-9,11,17H,5-7,10H2,1-4H3,(H,18,19)
InChIKeyDEPRILBYKNHGHJ-UHFFFAOYSA-N
MW263.38 g/mol
LogP3.96
Rot. Bonds6

About 5-(5-tert-butyl-2-methylanilino)pentanoic acid

5-(5-tert-butyl-2-methylanilino)pentanoic acid (PubChem CID 115218859) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is 5-(5-tert-butyl-2-methylanilino)pentanoic acid.

Molecular Properties

Compound Name5-(5-tert-butyl-2-methylanilino)pentanoic acid
PubChem CID115218859
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Name5-(5-tert-butyl-2-methylanilino)pentanoic acid
SMILESCc1ccc(C(C)(C)C)cc1NCCCCC(=O)O
InChIInChI=1S/C16H25NO2/c1-12-8-9-13(16(2,3)4)11-14(12)17-10-6-5-7-15(18)19/h8-9,11,17H,5-7,10H2,1-4H3,(H,18,19)
InChIKeyDEPRILBYKNHGHJ-UHFFFAOYSA-N
XLogP3.96
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(5-tert-butyl-2-methylanilino)butan-1-ol
CID 115217347
4-(5-tert-butyl-2-methylanilino)-3-hydroxybutanoic acid
CID 115122843
2-(5-tert-butyl-2-methylanilino)ethanol
CID 82492429
5-(4-chloro-2-methylanilino)pentanoic acid
CID 28972078
4-(4-tert-butyl-2-methylphenyl)butanoic acid
CID 82496433
4-(5-tert-butyl-2-methylanilino)-3-methylbutanoic acid
CID 115219692
2-[(5-tert-butyl-2-methylphenyl)carbamoylamino]acetic acid
CID 82501431
7-(4-cyano-2-methylanilino)heptanoic acid
CID 54934556
(E)-6-(5-tert-butyl-2-methylphenyl)hex-5-enoic acid
CID 95466871
4-(5-bromo-4-fluoro-2-methylanilino)butanoic acid
CID 107591963
3-[2-(5-tert-butyl-2-methylphenyl)ethylamino]propanoic acid
CID 115005536
5-(2,4,5-trifluoroanilino)pentanoic acid
CID 62815917

Frequently Asked Questions

What is the IUPAC name of 5-(5-tert-butyl-2-methylanilino)pentanoic acid?
The IUPAC name of 5-(5-tert-butyl-2-methylanilino)pentanoic acid (CID 115218859) is 5-(5-tert-butyl-2-methylanilino)pentanoic acid.
What is the SMILES notation for 5-(5-tert-butyl-2-methylanilino)pentanoic acid?
The canonical SMILES for 5-(5-tert-butyl-2-methylanilino)pentanoic acid is Cc1ccc(C(C)(C)C)cc1NCCCCC(=O)O.
What is the InChIKey of 5-(5-tert-butyl-2-methylanilino)pentanoic acid?
The InChIKey is DEPRILBYKNHGHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-12-8-9-13(16(2,3)4)11-14(12)17-10-6-5-7-15(18)19/h8-9,11,17H,5-7,10H2,1-4H3,(H,18,19).
What are the key properties of 5-(5-tert-butyl-2-methylanilino)pentanoic acid?
5-(5-tert-butyl-2-methylanilino)pentanoic acid has a molecular weight of 263.38 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-tert-butyl-2-methylanilino)pentanoic acid is sourced from PubChem (CID 115218859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).