(Z)-4-(2,3-dimethylanilino)-2-methylbut-2-enoic acid

C13H17NO2 — CID 103234797

IUPAC(Z)-4-(2,3-dimethylanilino)-2-methylbut-2-enoic acid
SMILESC/C(=C/CNc1cccc(C)c1C)C(=O)O
InChIInChI=1S/C13H17NO2/c1-9-5-4-6-12(11(9)3)14-8-7-10(2)13(15)16/h4-7,14H,8H2,1-3H3,(H,15,16)/b10-7-
InChIKeyJKKXNQJXBUBFGI-YFHOEESVSA-N
MW219.28 g/mol
LogP2.75
Rot. Bonds4

About (Z)-4-(2,3-dimethylanilino)-2-methylbut-2-enoic acid

(Z)-4-(2,3-dimethylanilino)-2-methylbut-2-enoic acid (PubChem CID 103234797) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is (Z)-4-(2,3-dimethylanilino)-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-(2,3-dimethylanilino)-2-methylbut-2-enoic acid
PubChem CID103234797
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name(Z)-4-(2,3-dimethylanilino)-2-methylbut-2-enoic acid
SMILESC/C(=C/CNc1cccc(C)c1C)C(=O)O
InChIInChI=1S/C13H17NO2/c1-9-5-4-6-12(11(9)3)14-8-7-10(2)13(15)16/h4-7,14H,8H2,1-3H3,(H,15,16)/b10-7-
InChIKeyJKKXNQJXBUBFGI-YFHOEESVSA-N
XLogP2.75
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-4-(3-fluoro-2-methylanilino)-2-methylbut-2-enoic acid
CID 103243617
(E)-4-(2,3-dimethylanilino)but-2-enoic acid
CID 103234805
(Z)-4-(2-fluoro-5-methylanilino)-2-methylbut-2-enoic acid
CID 103236583
(Z)-2-methyl-4-(2,4,5-trifluoroanilino)but-2-enoic acid
CID 103249547
N-benzyl-2,3-dimethylaniline;formic acid
CID 175448541
N-benzyl-2,3-dimethylaniline;propanoic acid
CID 175448532
(E)-2-methyl-5-[(2-methylphenyl)carbamoylamino]pent-2-enoic acid
CID 67620358
benzoic acid;N-benzyl-2,3-dimethylaniline
CID 175448548
N-benzyl-2,3-dimethylaniline;terephthalic acid
CID 175448533
(Z)-2-methyl-4-(2,3,5-trifluoroanilino)but-2-enoic acid
CID 103249627
N,N'-bis(2,3-dimethylphenyl)butanediamide
CID 4250073
(Z)-2-methyl-4-[(3-methylphenyl)methylamino]but-2-enoic acid
CID 103239916

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(2,3-dimethylanilino)-2-methylbut-2-enoic acid?
The IUPAC name of (Z)-4-(2,3-dimethylanilino)-2-methylbut-2-enoic acid (CID 103234797) is (Z)-4-(2,3-dimethylanilino)-2-methylbut-2-enoic acid.
What is the SMILES notation for (Z)-4-(2,3-dimethylanilino)-2-methylbut-2-enoic acid?
The canonical SMILES for (Z)-4-(2,3-dimethylanilino)-2-methylbut-2-enoic acid is C/C(=C/CNc1cccc(C)c1C)C(=O)O.
What is the InChIKey of (Z)-4-(2,3-dimethylanilino)-2-methylbut-2-enoic acid?
The InChIKey is JKKXNQJXBUBFGI-YFHOEESVSA-N. The full InChI is InChI=1S/C13H17NO2/c1-9-5-4-6-12(11(9)3)14-8-7-10(2)13(15)16/h4-7,14H,8H2,1-3H3,(H,15,16)/b10-7-.
What are the key properties of (Z)-4-(2,3-dimethylanilino)-2-methylbut-2-enoic acid?
(Z)-4-(2,3-dimethylanilino)-2-methylbut-2-enoic acid has a molecular weight of 219.28 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(2,3-dimethylanilino)-2-methylbut-2-enoic acid is sourced from PubChem (CID 103234797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).