3-[2-methoxy-5-methyl-N-(2-methylprop-2-enyl)anilino]-2-methylpropanoic acid

C16H23NO3 — CID 82319692

IUPAC3-[2-methoxy-5-methyl-N-(2-methylprop-2-enyl)anilino]-2-methylpropanoic acid
SMILESC=C(C)CN(CC(C)C(=O)O)c1cc(C)ccc1OC
InChIInChI=1S/C16H23NO3/c1-11(2)9-17(10-13(4)16(18)19)14-8-12(3)6-7-15(14)20-5/h6-8,13H,1,9-10H2,2-5H3,(H,18,19)
InChIKeyQJCNOXFYTZHFHZ-UHFFFAOYSA-N
MW277.36 g/mol
LogP3.11
Rot. Bonds7

About 3-[2-methoxy-5-methyl-N-(2-methylprop-2-enyl)anilino]-2-methylpropanoic acid

3-[2-methoxy-5-methyl-N-(2-methylprop-2-enyl)anilino]-2-methylpropanoic acid (PubChem CID 82319692) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 3-[2-methoxy-5-methyl-N-(2-methylprop-2-enyl)anilino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[2-methoxy-5-methyl-N-(2-methylprop-2-enyl)anilino]-2-methylpropanoic acid
PubChem CID82319692
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name3-[2-methoxy-5-methyl-N-(2-methylprop-2-enyl)anilino]-2-methylpropanoic acid
SMILESC=C(C)CN(CC(C)C(=O)O)c1cc(C)ccc1OC
InChIInChI=1S/C16H23NO3/c1-11(2)9-17(10-13(4)16(18)19)14-8-12(3)6-7-15(14)20-5/h6-8,13H,1,9-10H2,2-5H3,(H,18,19)
InChIKeyQJCNOXFYTZHFHZ-UHFFFAOYSA-N
XLogP3.11
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-3-[3-methyl-N-(2-methylprop-2-enyl)anilino]propanoic acid
CID 82319662
3-[2-methoxy-5-methyl-N-(2-methylpropanoyl)anilino]-2-methylpropanoic acid
CID 82321051
2-[N-(carboxymethyl)-2-methoxy-5-methylanilino]acetic acid
CID 94690899
2-amino-3-(2-methoxy-N,5-dimethylanilino)propanoic acid
CID 115240536
3-[4-(dimethylamino)-N-(2-methylprop-2-enyl)anilino]-2-methylpropanoic acid
CID 82319683
3-[4-fluoro-N-(2-methylprop-2-enyl)anilino]-2-methylpropanoic acid
CID 82319647
2-methyl-3-[2-methylprop-2-enyl(naphthalen-1-yl)amino]propanoic acid
CID 82319684
2-[N-(2-acetyloxyethyl)-2-methoxy-5-methylanilino]ethyl acetate
CID 57325233
3-[4-chloro-N-(2-methylprop-2-enyl)anilino]-2-methylpropanoic acid
CID 82319693
2-(2-methoxy-5-methyl-N-propylanilino)propanoic acid
CID 133150456
(2S)-2-(2-methoxy-5-methyl-N-propylanilino)propanoic acid
CID 100521538
2-[N-(hydroxymethyl)-2-methoxy-5-methylanilino]acetaldehyde
CID 142942704

Frequently Asked Questions

What is the IUPAC name of 3-[2-methoxy-5-methyl-N-(2-methylprop-2-enyl)anilino]-2-methylpropanoic acid?
The IUPAC name of 3-[2-methoxy-5-methyl-N-(2-methylprop-2-enyl)anilino]-2-methylpropanoic acid (CID 82319692) is 3-[2-methoxy-5-methyl-N-(2-methylprop-2-enyl)anilino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[2-methoxy-5-methyl-N-(2-methylprop-2-enyl)anilino]-2-methylpropanoic acid?
The canonical SMILES for 3-[2-methoxy-5-methyl-N-(2-methylprop-2-enyl)anilino]-2-methylpropanoic acid is C=C(C)CN(CC(C)C(=O)O)c1cc(C)ccc1OC.
What is the InChIKey of 3-[2-methoxy-5-methyl-N-(2-methylprop-2-enyl)anilino]-2-methylpropanoic acid?
The InChIKey is QJCNOXFYTZHFHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-11(2)9-17(10-13(4)16(18)19)14-8-12(3)6-7-15(14)20-5/h6-8,13H,1,9-10H2,2-5H3,(H,18,19).
What are the key properties of 3-[2-methoxy-5-methyl-N-(2-methylprop-2-enyl)anilino]-2-methylpropanoic acid?
3-[2-methoxy-5-methyl-N-(2-methylprop-2-enyl)anilino]-2-methylpropanoic acid has a molecular weight of 277.36 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methoxy-5-methyl-N-(2-methylprop-2-enyl)anilino]-2-methylpropanoic acid is sourced from PubChem (CID 82319692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).