(E)-4-(2,4-dimethylphenyl)-4-(methylamino)but-2-enoic acid

C13H17NO2 — CID 116956287

IUPAC(E)-4-(2,4-dimethylphenyl)-4-(methylamino)but-2-enoic acid
SMILESCNC(/C=C/C(=O)O)c1ccc(C)cc1C
InChIInChI=1S/C13H17NO2/c1-9-4-5-11(10(2)8-9)12(14-3)6-7-13(15)16/h4-8,12,14H,1-3H3,(H,15,16)/b7-6+
InChIKeyKQFGKNBEIHPRQD-VOTSOKGWSA-N
MW219.28 g/mol
LogP2.20
Rot. Bonds4

About (E)-4-(2,4-dimethylphenyl)-4-(methylamino)but-2-enoic acid

(E)-4-(2,4-dimethylphenyl)-4-(methylamino)but-2-enoic acid (PubChem CID 116956287) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is (E)-4-(2,4-dimethylphenyl)-4-(methylamino)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(2,4-dimethylphenyl)-4-(methylamino)but-2-enoic acid
PubChem CID116956287
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name(E)-4-(2,4-dimethylphenyl)-4-(methylamino)but-2-enoic acid
SMILESCNC(/C=C/C(=O)O)c1ccc(C)cc1C
InChIInChI=1S/C13H17NO2/c1-9-4-5-11(10(2)8-9)12(14-3)6-7-13(15)16/h4-8,12,14H,1-3H3,(H,15,16)/b7-6+
InChIKeyKQFGKNBEIHPRQD-VOTSOKGWSA-N
XLogP2.20
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 ≤ 52.20
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

2-(2,4-dimethylphenyl)-2-(methylamino)acetaldehyde
CID 116954143
(E)-4-(4-fluoro-3-methylphenyl)-4-(methylamino)but-2-enoic acid
CID 116956277
(E)-4-(5-chloro-2-methoxy-3-methylphenyl)-4-(methylamino)but-2-enoic acid
CID 116956330
1-(2,4-dimethylphenyl)-1-(methylamino)propan-2-one
CID 116955821
1-bromo-1-(2,4-dimethylphenyl)-N-methylmethanamine
CID 116961880
2-[1-(2,4-dimethylphenyl)ethylamino]butanoic acid
CID 115353088
(E)-4-(4-ethylsulfanylphenyl)-4-(methylamino)but-2-enoic acid
CID 116956346
3-(2,4-dimethylphenyl)-N-methylbutanamide
CID 82077150
N-[1-(2,4-dimethylphenyl)ethyl]acetamide
CID 17327567
1-(2,4-dimethylphenyl)-N,2-dimethylprop-2-en-1-amine
CID 105005127
methyl 4-(2,4-dimethylphenyl)-4-(methylamino)butanoate
CID 116955511
3-amino-3-(2,4-dimethylphenyl)-N'-methylpropanehydrazide
CID 116849645

Frequently Asked Questions

What is the IUPAC name of (E)-4-(2,4-dimethylphenyl)-4-(methylamino)but-2-enoic acid?
The IUPAC name of (E)-4-(2,4-dimethylphenyl)-4-(methylamino)but-2-enoic acid (CID 116956287) is (E)-4-(2,4-dimethylphenyl)-4-(methylamino)but-2-enoic acid.
What is the SMILES notation for (E)-4-(2,4-dimethylphenyl)-4-(methylamino)but-2-enoic acid?
The canonical SMILES for (E)-4-(2,4-dimethylphenyl)-4-(methylamino)but-2-enoic acid is CNC(/C=C/C(=O)O)c1ccc(C)cc1C.
What is the InChIKey of (E)-4-(2,4-dimethylphenyl)-4-(methylamino)but-2-enoic acid?
The InChIKey is KQFGKNBEIHPRQD-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H17NO2/c1-9-4-5-11(10(2)8-9)12(14-3)6-7-13(15)16/h4-8,12,14H,1-3H3,(H,15,16)/b7-6+.
What are the key properties of (E)-4-(2,4-dimethylphenyl)-4-(methylamino)but-2-enoic acid?
(E)-4-(2,4-dimethylphenyl)-4-(methylamino)but-2-enoic acid has a molecular weight of 219.28 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2,4-dimethylphenyl)-4-(methylamino)but-2-enoic acid is sourced from PubChem (CID 116956287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).