2-methyl-3-[3-methyl-N-(2-methylprop-2-enyl)anilino]propanoic acid

C15H21NO2 — CID 82319662

IUPAC2-methyl-3-[3-methyl-N-(2-methylprop-2-enyl)anilino]propanoic acid
SMILESC=C(C)CN(CC(C)C(=O)O)c1cccc(C)c1
InChIInChI=1S/C15H21NO2/c1-11(2)9-16(10-13(4)15(17)18)14-7-5-6-12(3)8-14/h5-8,13H,1,9-10H2,2-4H3,(H,17,18)
InChIKeySMIKJERBOISQRO-UHFFFAOYSA-N
MW247.34 g/mol
LogP3.10
Rot. Bonds6

About 2-methyl-3-[3-methyl-N-(2-methylprop-2-enyl)anilino]propanoic acid

2-methyl-3-[3-methyl-N-(2-methylprop-2-enyl)anilino]propanoic acid (PubChem CID 82319662) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 2-methyl-3-[3-methyl-N-(2-methylprop-2-enyl)anilino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[3-methyl-N-(2-methylprop-2-enyl)anilino]propanoic acid
PubChem CID82319662
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name2-methyl-3-[3-methyl-N-(2-methylprop-2-enyl)anilino]propanoic acid
SMILESC=C(C)CN(CC(C)C(=O)O)c1cccc(C)c1
InChIInChI=1S/C15H21NO2/c1-11(2)9-16(10-13(4)15(17)18)14-7-5-6-12(3)8-14/h5-8,13H,1,9-10H2,2-4H3,(H,17,18)
InChIKeySMIKJERBOISQRO-UHFFFAOYSA-N
XLogP3.10
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[4-fluoro-N-(2-methylprop-2-enyl)anilino]-2-methylpropanoic acid
CID 82319647
3-[2-methoxy-5-methyl-N-(2-methylprop-2-enyl)anilino]-2-methylpropanoic acid
CID 82319692
3-[4-(dimethylamino)-N-(2-methylprop-2-enyl)anilino]-2-methylpropanoic acid
CID 82319683
3-[4-chloro-N-(2-methylprop-2-enyl)anilino]-2-methylpropanoic acid
CID 82319693
3-[1,3-benzodioxol-5-yl(2-methylprop-2-enyl)amino]-2-methylpropanoic acid
CID 82319649
2-methyl-3-[2-methylprop-2-enyl(naphthalen-1-yl)amino]propanoic acid
CID 82319684
3-(N-(2-methoxyacetyl)-3-methylanilino)-2-methylpropanoic acid
CID 82321836
3-[3-fluoro-N-(2-methylpropyl)anilino]-2-methylpropanoic acid
CID 82319342
2-methyl-3-(N-(3-methylbenzoyl)anilino)propanoic acid
CID 82321596
3-[2-carboxypropyl(prop-2-enyl)amino]benzoic acid
CID 82317662
2-[N-(1-carboxyethyl)-3-methylanilino]propanoic acid
CID 18692796
3-(N-ethyl-3-methylsulfanylanilino)-2-methylpropanoic acid
CID 82318912

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[3-methyl-N-(2-methylprop-2-enyl)anilino]propanoic acid?
The IUPAC name of 2-methyl-3-[3-methyl-N-(2-methylprop-2-enyl)anilino]propanoic acid (CID 82319662) is 2-methyl-3-[3-methyl-N-(2-methylprop-2-enyl)anilino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[3-methyl-N-(2-methylprop-2-enyl)anilino]propanoic acid?
The canonical SMILES for 2-methyl-3-[3-methyl-N-(2-methylprop-2-enyl)anilino]propanoic acid is C=C(C)CN(CC(C)C(=O)O)c1cccc(C)c1.
What is the InChIKey of 2-methyl-3-[3-methyl-N-(2-methylprop-2-enyl)anilino]propanoic acid?
The InChIKey is SMIKJERBOISQRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-11(2)9-16(10-13(4)15(17)18)14-7-5-6-12(3)8-14/h5-8,13H,1,9-10H2,2-4H3,(H,17,18).
What are the key properties of 2-methyl-3-[3-methyl-N-(2-methylprop-2-enyl)anilino]propanoic acid?
2-methyl-3-[3-methyl-N-(2-methylprop-2-enyl)anilino]propanoic acid has a molecular weight of 247.34 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[3-methyl-N-(2-methylprop-2-enyl)anilino]propanoic acid is sourced from PubChem (CID 82319662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).