3-[4-(dimethylamino)-N-(2-methylprop-2-enyl)anilino]-2-methylpropanoic acid

C16H24N2O2 — CID 82319683

IUPAC3-[4-(dimethylamino)-N-(2-methylprop-2-enyl)anilino]-2-methylpropanoic acid
SMILESC=C(C)CN(CC(C)C(=O)O)c1ccc(N(C)C)cc1
InChIInChI=1S/C16H24N2O2/c1-12(2)10-18(11-13(3)16(19)20)15-8-6-14(7-9-15)17(4)5/h6-9,13H,1,10-11H2,2-5H3,(H,19,20)
InChIKeyPFLPPDWGFXPWAK-UHFFFAOYSA-N
MW276.38 g/mol
LogP2.86
Rot. Bonds7

About 3-[4-(dimethylamino)-N-(2-methylprop-2-enyl)anilino]-2-methylpropanoic acid

3-[4-(dimethylamino)-N-(2-methylprop-2-enyl)anilino]-2-methylpropanoic acid (PubChem CID 82319683) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 3-[4-(dimethylamino)-N-(2-methylprop-2-enyl)anilino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[4-(dimethylamino)-N-(2-methylprop-2-enyl)anilino]-2-methylpropanoic acid
PubChem CID82319683
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name3-[4-(dimethylamino)-N-(2-methylprop-2-enyl)anilino]-2-methylpropanoic acid
SMILESC=C(C)CN(CC(C)C(=O)O)c1ccc(N(C)C)cc1
InChIInChI=1S/C16H24N2O2/c1-12(2)10-18(11-13(3)16(19)20)15-8-6-14(7-9-15)17(4)5/h6-9,13H,1,10-11H2,2-5H3,(H,19,20)
InChIKeyPFLPPDWGFXPWAK-UHFFFAOYSA-N
XLogP2.86
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-[4-chloro-N-(2-methylprop-2-enyl)anilino]-2-methylpropanoic acid
CID 82319693
2-methyl-3-[3-methyl-N-(2-methylprop-2-enyl)anilino]propanoic acid
CID 82319662
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-[4-(dimethylamino)-N-propanoylanilino]-2-methylpropanoic acid
CID 82320709
3-[2-methoxy-5-methyl-N-(2-methylprop-2-enyl)anilino]-2-methylpropanoic acid
CID 82319692
3-(4-ethyl-N-propylanilino)-2-methylpropanoic acid
CID 82317884
3-(N-ethyl-4-propan-2-ylanilino)-2-methylpropanoic acid
CID 82318873
3-(4-tert-butyl-N-ethylanilino)-2-methylpropanoic acid
CID 82318878
3-[4-carbamoyl-N-[2-(dimethylamino)ethyl]anilino]-2-methylpropanoic acid
CID 82319869
2-methyl-3-[N-propyl-4-(trifluoromethyl)anilino]propanoic acid
CID 82317921

Frequently Asked Questions

What is the IUPAC name of 3-[4-(dimethylamino)-N-(2-methylprop-2-enyl)anilino]-2-methylpropanoic acid?
The IUPAC name of 3-[4-(dimethylamino)-N-(2-methylprop-2-enyl)anilino]-2-methylpropanoic acid (CID 82319683) is 3-[4-(dimethylamino)-N-(2-methylprop-2-enyl)anilino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[4-(dimethylamino)-N-(2-methylprop-2-enyl)anilino]-2-methylpropanoic acid?
The canonical SMILES for 3-[4-(dimethylamino)-N-(2-methylprop-2-enyl)anilino]-2-methylpropanoic acid is C=C(C)CN(CC(C)C(=O)O)c1ccc(N(C)C)cc1.
What is the InChIKey of 3-[4-(dimethylamino)-N-(2-methylprop-2-enyl)anilino]-2-methylpropanoic acid?
The InChIKey is PFLPPDWGFXPWAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-12(2)10-18(11-13(3)16(19)20)15-8-6-14(7-9-15)17(4)5/h6-9,13H,1,10-11H2,2-5H3,(H,19,20).
What are the key properties of 3-[4-(dimethylamino)-N-(2-methylprop-2-enyl)anilino]-2-methylpropanoic acid?
3-[4-(dimethylamino)-N-(2-methylprop-2-enyl)anilino]-2-methylpropanoic acid has a molecular weight of 276.38 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dimethylamino)-N-(2-methylprop-2-enyl)anilino]-2-methylpropanoic acid is sourced from PubChem (CID 82319683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).