3-(N-butyl-2,4,6-trimethylanilino)-2-methylpropanoic acid

C17H27NO2 — CID 82318042

IUPAC3-(N-butyl-2,4,6-trimethylanilino)-2-methylpropanoic acid
SMILESCCCCN(CC(C)C(=O)O)c1c(C)cc(C)cc1C
InChIInChI=1S/C17H27NO2/c1-6-7-8-18(11-15(5)17(19)20)16-13(3)9-12(2)10-14(16)4/h9-10,15H,6-8,11H2,1-5H3,(H,19,20)
InChIKeyPUSBHCGOQJHFFH-UHFFFAOYSA-N
MW277.41 g/mol
LogP3.94
Rot. Bonds7

About 3-(N-butyl-2,4,6-trimethylanilino)-2-methylpropanoic acid

3-(N-butyl-2,4,6-trimethylanilino)-2-methylpropanoic acid (PubChem CID 82318042) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is 3-(N-butyl-2,4,6-trimethylanilino)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(N-butyl-2,4,6-trimethylanilino)-2-methylpropanoic acid
PubChem CID82318042
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Name3-(N-butyl-2,4,6-trimethylanilino)-2-methylpropanoic acid
SMILESCCCCN(CC(C)C(=O)O)c1c(C)cc(C)cc1C
InChIInChI=1S/C17H27NO2/c1-6-7-8-18(11-15(5)17(19)20)16-13(3)9-12(2)10-14(16)4/h9-10,15H,6-8,11H2,1-5H3,(H,19,20)
InChIKeyPUSBHCGOQJHFFH-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-(N-heptyl-2,6-dimethylanilino)-2-methylpropanoic acid
CID 82319077
3-(N-butyl-4-ethylanilino)-2-methylpropanoic acid
CID 82318061
3-(2,5-dimethyl-N-propylanilino)-2-methylpropanoic acid
CID 82317845
3-(N-butyl-2-chloroanilino)-2-methylpropanoic acid
CID 82318030
3-(2,4-dimethyl-N-pentanoylanilino)-2-methylpropanoic acid
CID 82320928
3-[hexyl-(3-methyl-2-pyridinyl)amino]-2-methylpropanoic acid
CID 82318329
3-[ethyl-(2,4,6-trimethylbenzoyl)amino]-2-methylpropanoic acid
CID 62827542
4-[N-(2-carboxyethyl)-2,4,6-trimethylanilino]butanoic acid
CID 82320101
3-(3-chloro-2-methyl-N-pentylanilino)-2-methylpropanoic acid
CID 82318190
3-[2,4,6-trimethyl-N-(3-methylbutyl)anilino]propanoic acid
CID 82319111
3-(4-methoxy-N-pentylanilino)-2-methylpropanoic acid
CID 82318188
3-(N-butanoyl-2,4-dimethylanilino)-2-methylpropanoic acid
CID 82320825

Frequently Asked Questions

What is the IUPAC name of 3-(N-butyl-2,4,6-trimethylanilino)-2-methylpropanoic acid?
The IUPAC name of 3-(N-butyl-2,4,6-trimethylanilino)-2-methylpropanoic acid (CID 82318042) is 3-(N-butyl-2,4,6-trimethylanilino)-2-methylpropanoic acid.
What is the SMILES notation for 3-(N-butyl-2,4,6-trimethylanilino)-2-methylpropanoic acid?
The canonical SMILES for 3-(N-butyl-2,4,6-trimethylanilino)-2-methylpropanoic acid is CCCCN(CC(C)C(=O)O)c1c(C)cc(C)cc1C.
What is the InChIKey of 3-(N-butyl-2,4,6-trimethylanilino)-2-methylpropanoic acid?
The InChIKey is PUSBHCGOQJHFFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2/c1-6-7-8-18(11-15(5)17(19)20)16-13(3)9-12(2)10-14(16)4/h9-10,15H,6-8,11H2,1-5H3,(H,19,20).
What are the key properties of 3-(N-butyl-2,4,6-trimethylanilino)-2-methylpropanoic acid?
3-(N-butyl-2,4,6-trimethylanilino)-2-methylpropanoic 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-(N-butyl-2,4,6-trimethylanilino)-2-methylpropanoic acid is sourced from PubChem (CID 82318042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).