ethane;(3Z)-4-(4-ethoxyphenyl)buta-1,3-diene-1,1,4-triamine

C14H23N3O — CID 178030226

IUPACethane;(3Z)-4-(4-ethoxyphenyl)buta-1,3-diene-1,1,4-triamine
SMILESCC.CCOc1ccc(/C(N)=C/C=C(N)N)cc1
InChIInChI=1S/C12H17N3O.C2H6/c1-2-16-10-5-3-9(4-6-10)11(13)7-8-12(14)15;1-2/h3-8H,2,13-15H2,1H3;1-2H3/b11-7-;
InChIKeyKOQCLCDOGBTVSO-AJULUCINSA-N
MW249.36 g/mol
LogP2.17
Rot. Bonds4

About ethane;(3Z)-4-(4-ethoxyphenyl)buta-1,3-diene-1,1,4-triamine

ethane;(3Z)-4-(4-ethoxyphenyl)buta-1,3-diene-1,1,4-triamine (PubChem CID 178030226) has the molecular formula C14H23N3O and a molecular weight of 249.36 g/mol. Its IUPAC name is ethane;(3Z)-4-(4-ethoxyphenyl)buta-1,3-diene-1,1,4-triamine.

Molecular Properties

Compound Nameethane;(3Z)-4-(4-ethoxyphenyl)buta-1,3-diene-1,1,4-triamine
PubChem CID178030226
Molecular FormulaC14H23N3O
Molecular Weight249.36 g/mol
Exact Mass249.18
IUPAC Nameethane;(3Z)-4-(4-ethoxyphenyl)buta-1,3-diene-1,1,4-triamine
SMILESCC.CCOc1ccc(/C(N)=C/C=C(N)N)cc1
InChIInChI=1S/C12H17N3O.C2H6/c1-2-16-10-5-3-9(4-6-10)11(13)7-8-12(14)15;1-2/h3-8H,2,13-15H2,1H3;1-2H3/b11-7-;
InChIKeyKOQCLCDOGBTVSO-AJULUCINSA-N
XLogP2.17
TPSA87.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethane;(3Z)-4-(4-ethoxyphenyl)buta-1,3-diene-1,1,4-triamine 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

1-(4-ethoxyphenyl)ethenamine
CID 129289710
4-(4-ethoxyphenyl)benzamide
CID 163572533
1-[1,4-bis(4-ethoxyphenyl)penta-1,3-dienyl]-4-ethoxybenzene
CID 154202721
ethane;1-ethoxy-4-fluorobenzene
CID 143106824
1-(4-ethoxyphenyl)ethylidenehydrazine
CID 937394
4-(4-ethoxyphenoxy)-N'-hydroxybenzenecarboximidamide
CID 43188257
1-but-1-en-2-yl-4-ethoxybenzene
CID 129179740
benzamide;1,4-diethoxybenzene
CID 162120306
S-(4-ethoxyphenyl)thiohydroxylamine
CID 117033765
bis(4-ethoxyphenyl)phosphinous acid
CID 138526772
1-(4-ethoxyphenyl)-2-(4-prop-2-enoxyphenyl)ethane-1,2-dione
CID 129074944
3-bromo-1-(4-ethoxyphenyl)propane-1,2-dione
CID 94697053

Frequently Asked Questions

What is the IUPAC name of ethane;(3Z)-4-(4-ethoxyphenyl)buta-1,3-diene-1,1,4-triamine?
The IUPAC name of ethane;(3Z)-4-(4-ethoxyphenyl)buta-1,3-diene-1,1,4-triamine (CID 178030226) is ethane;(3Z)-4-(4-ethoxyphenyl)buta-1,3-diene-1,1,4-triamine.
What is the SMILES notation for ethane;(3Z)-4-(4-ethoxyphenyl)buta-1,3-diene-1,1,4-triamine?
The canonical SMILES for ethane;(3Z)-4-(4-ethoxyphenyl)buta-1,3-diene-1,1,4-triamine is CC.CCOc1ccc(/C(N)=C/C=C(N)N)cc1.
What is the InChIKey of ethane;(3Z)-4-(4-ethoxyphenyl)buta-1,3-diene-1,1,4-triamine?
The InChIKey is KOQCLCDOGBTVSO-AJULUCINSA-N. The full InChI is InChI=1S/C12H17N3O.C2H6/c1-2-16-10-5-3-9(4-6-10)11(13)7-8-12(14)15;1-2/h3-8H,2,13-15H2,1H3;1-2H3/b11-7-;.
What are the key properties of ethane;(3Z)-4-(4-ethoxyphenyl)buta-1,3-diene-1,1,4-triamine?
ethane;(3Z)-4-(4-ethoxyphenyl)buta-1,3-diene-1,1,4-triamine has a molecular weight of 249.36 g/mol, XLogP of 2.17, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3Z)-4-(4-ethoxyphenyl)buta-1,3-diene-1,1,4-triamine is sourced from PubChem (CID 178030226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).