(E)-3-[4-[1-(dimethylamino)propan-2-yl-ethylamino]-2-methylphenyl]prop-2-enoic acid

C17H26N2O2 — CID 103190096

IUPAC(E)-3-[4-[1-(dimethylamino)propan-2-yl-ethylamino]-2-methylphenyl]prop-2-enoic acid
SMILESCCN(c1ccc(/C=C/C(=O)O)c(C)c1)C(C)CN(C)C
InChIInChI=1S/C17H26N2O2/c1-6-19(14(3)12-18(4)5)16-9-7-15(13(2)11-16)8-10-17(20)21/h7-11,14H,6,12H2,1-5H3,(H,20,21)/b10-8+
InChIKeyAECSBEHPNUITEO-CSKARUKUSA-N
MW290.41 g/mol
LogP2.87
Rot. Bonds7

About (E)-3-[4-[1-(dimethylamino)propan-2-yl-ethylamino]-2-methylphenyl]prop-2-enoic acid

(E)-3-[4-[1-(dimethylamino)propan-2-yl-ethylamino]-2-methylphenyl]prop-2-enoic acid (PubChem CID 103190096) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is (E)-3-[4-[1-(dimethylamino)propan-2-yl-ethylamino]-2-methylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[1-(dimethylamino)propan-2-yl-ethylamino]-2-methylphenyl]prop-2-enoic acid
PubChem CID103190096
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name(E)-3-[4-[1-(dimethylamino)propan-2-yl-ethylamino]-2-methylphenyl]prop-2-enoic acid
SMILESCCN(c1ccc(/C=C/C(=O)O)c(C)c1)C(C)CN(C)C
InChIInChI=1S/C17H26N2O2/c1-6-19(14(3)12-18(4)5)16-9-7-15(13(2)11-16)8-10-17(20)21/h7-11,14H,6,12H2,1-5H3,(H,20,21)/b10-8+
InChIKeyAECSBEHPNUITEO-CSKARUKUSA-N
XLogP2.87
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[4-[1-(dimethylamino)propan-2-yl-ethylamino]-2-methylphenyl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-[2-(dimethylamino)ethyl-propylamino]-2-methylphenyl]prop-2-enoic acid
CID 76936641
(E)-3-[4-[cyclopropyl(methyl)amino]-2-methylphenyl]prop-2-enoic acid
CID 55038436
3-[4-(4-fluoro-N-methylanilino)-2-methylphenyl]prop-2-enoic acid
CID 76936642
(E)-3-[4-[bis(cyanomethyl)amino]-2-methylphenyl]prop-2-enoic acid
CID 55039098
4-[butan-2-yl(ethyl)amino]-2-methylbenzaldehyde
CID 62135587
(E)-3-[4-[butan-2-yl(ethyl)amino]phenyl]prop-2-enoic acid
CID 43274794
4-[ethyl(propan-2-yl)amino]-2-methylbenzaldehyde
CID 62134905
3-[2-methyl-4-[methyl(propan-2-yl)sulfamoyl]phenyl]prop-2-enoic acid
CID 76907056
1-[2-amino-5-[1-(dimethylamino)propan-2-yl-ethylamino]phenyl]ethanone
CID 103187601
4-[1-(dimethylamino)propan-2-yl-ethylamino]benzaldehyde
CID 103189615
4-[(E)-2-carboxyethenyl]-3-methylphenolate
CID 54694662
(E)-3-[2-methyl-4-(2-methylbutanoylamino)phenyl]prop-2-enoic acid
CID 109374945

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[1-(dimethylamino)propan-2-yl-ethylamino]-2-methylphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[1-(dimethylamino)propan-2-yl-ethylamino]-2-methylphenyl]prop-2-enoic acid (CID 103190096) is (E)-3-[4-[1-(dimethylamino)propan-2-yl-ethylamino]-2-methylphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[1-(dimethylamino)propan-2-yl-ethylamino]-2-methylphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[1-(dimethylamino)propan-2-yl-ethylamino]-2-methylphenyl]prop-2-enoic acid is CCN(c1ccc(/C=C/C(=O)O)c(C)c1)C(C)CN(C)C.
What is the InChIKey of (E)-3-[4-[1-(dimethylamino)propan-2-yl-ethylamino]-2-methylphenyl]prop-2-enoic acid?
The InChIKey is AECSBEHPNUITEO-CSKARUKUSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-6-19(14(3)12-18(4)5)16-9-7-15(13(2)11-16)8-10-17(20)21/h7-11,14H,6,12H2,1-5H3,(H,20,21)/b10-8+.
What are the key properties of (E)-3-[4-[1-(dimethylamino)propan-2-yl-ethylamino]-2-methylphenyl]prop-2-enoic acid?
(E)-3-[4-[1-(dimethylamino)propan-2-yl-ethylamino]-2-methylphenyl]prop-2-enoic acid has a molecular weight of 290.41 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[1-(dimethylamino)propan-2-yl-ethylamino]-2-methylphenyl]prop-2-enoic acid is sourced from PubChem (CID 103190096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).