3-[2,4,6-trimethyl-N-(3-methylbutyl)anilino]propanoic acid

C17H27NO2 — CID 82319111

IUPAC3-[2,4,6-trimethyl-N-(3-methylbutyl)anilino]propanoic acid
SMILESCc1cc(C)c(N(CCC(=O)O)CCC(C)C)c(C)c1
InChIInChI=1S/C17H27NO2/c1-12(2)6-8-18(9-7-16(19)20)17-14(4)10-13(3)11-15(17)5/h10-12H,6-9H2,1-5H3,(H,19,20)
InChIKeyMEIOSFHQTKEXQV-UHFFFAOYSA-N
MW277.41 g/mol
LogP3.94
Rot. Bonds7

About 3-[2,4,6-trimethyl-N-(3-methylbutyl)anilino]propanoic acid

3-[2,4,6-trimethyl-N-(3-methylbutyl)anilino]propanoic acid (PubChem CID 82319111) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is 3-[2,4,6-trimethyl-N-(3-methylbutyl)anilino]propanoic acid.

Molecular Properties

Compound Name3-[2,4,6-trimethyl-N-(3-methylbutyl)anilino]propanoic acid
PubChem CID82319111
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Name3-[2,4,6-trimethyl-N-(3-methylbutyl)anilino]propanoic acid
SMILESCc1cc(C)c(N(CCC(=O)O)CCC(C)C)c(C)c1
InChIInChI=1S/C17H27NO2/c1-12(2)6-8-18(9-7-16(19)20)17-14(4)10-13(3)11-15(17)5/h10-12H,6-9H2,1-5H3,(H,19,20)
InChIKeyMEIOSFHQTKEXQV-UHFFFAOYSA-N
XLogP3.94
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[2-chloro-4,6-dimethyl-N-(3-methylbutyl)anilino]propanoic acid
CID 82319096
4-[N-(2-carboxyethyl)-2,4,6-trimethylanilino]butanoic acid
CID 82320101
3-(N-ethyl-2,4,6-trimethylanilino)propanoic acid
CID 82318767
3-(2,4,6-trimethyl-N-prop-2-ynylanilino)propanoic acid
CID 82320200
3-[N-(carboxymethyl)-2-chloro-4,6-dimethylanilino]propanoic acid
CID 82316984
3-[4-tert-butyl-N-(3-methylbutyl)anilino]propanoic acid
CID 82319128
3-[3-fluoro-N-(3-methylbutyl)anilino]propanoic acid
CID 82319115
3-[5-chloro-2-methyl-N-(2-methylpropyl)anilino]propanoic acid
CID 82319242
3-(N-butyl-2,4,6-trimethylanilino)-2-methylpropanoic acid
CID 82318042
methane;1,2,3,5-tetramethylbenzene;N,N,3-trimethylbutan-1-amine
CID 142255849
3-[N-(2-carboxyethyl)-2,5-dimethylanilino]propanoic acid
CID 19706421
3-[N-(2-hydroxypropyl)-4-methylanilino]propanoic acid
CID 60886015

Frequently Asked Questions

What is the IUPAC name of 3-[2,4,6-trimethyl-N-(3-methylbutyl)anilino]propanoic acid?
The IUPAC name of 3-[2,4,6-trimethyl-N-(3-methylbutyl)anilino]propanoic acid (CID 82319111) is 3-[2,4,6-trimethyl-N-(3-methylbutyl)anilino]propanoic acid.
What is the SMILES notation for 3-[2,4,6-trimethyl-N-(3-methylbutyl)anilino]propanoic acid?
The canonical SMILES for 3-[2,4,6-trimethyl-N-(3-methylbutyl)anilino]propanoic acid is Cc1cc(C)c(N(CCC(=O)O)CCC(C)C)c(C)c1.
What is the InChIKey of 3-[2,4,6-trimethyl-N-(3-methylbutyl)anilino]propanoic acid?
The InChIKey is MEIOSFHQTKEXQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2/c1-12(2)6-8-18(9-7-16(19)20)17-14(4)10-13(3)11-15(17)5/h10-12H,6-9H2,1-5H3,(H,19,20).
What are the key properties of 3-[2,4,6-trimethyl-N-(3-methylbutyl)anilino]propanoic acid?
3-[2,4,6-trimethyl-N-(3-methylbutyl)anilino]propanoic acid has a molecular weight of 277.41 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,4,6-trimethyl-N-(3-methylbutyl)anilino]propanoic acid is sourced from PubChem (CID 82319111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).