3-[1-(4-chlorophenyl)ethenyl]-N-[2-(dimethylamino)ethoxy]-5,5-dimethylcyclohexa-1,3-dien-1-amine

C20H27ClN2O — CID 57217242

IUPAC3-[1-(4-chlorophenyl)ethenyl]-N-[2-(dimethylamino)ethoxy]-5,5-dimethylcyclohexa-1,3-dien-1-amine
SMILESC=C(C1=CC(C)(C)CC(NOCCN(C)C)=C1)c1ccc(Cl)cc1
InChIInChI=1S/C20H27ClN2O/c1-15(16-6-8-18(21)9-7-16)17-12-19(14-20(2,3)13-17)22-24-11-10-23(4)5/h6-9,12-13,22H,1,10-11,14H2,2-5H3
InChIKeyVOINRETZJIAILK-UHFFFAOYSA-N
MW346.90 g/mol
LogP4.68
Rot. Bonds7

About 3-[1-(4-chlorophenyl)ethenyl]-N-[2-(dimethylamino)ethoxy]-5,5-dimethylcyclohexa-1,3-dien-1-amine

3-[1-(4-chlorophenyl)ethenyl]-N-[2-(dimethylamino)ethoxy]-5,5-dimethylcyclohexa-1,3-dien-1-amine (PubChem CID 57217242) has the molecular formula C20H27ClN2O and a molecular weight of 346.90 g/mol. Its IUPAC name is 3-[1-(4-chlorophenyl)ethenyl]-N-[2-(dimethylamino)ethoxy]-5,5-dimethylcyclohexa-1,3-dien-1-amine.

Molecular Properties

Compound Name3-[1-(4-chlorophenyl)ethenyl]-N-[2-(dimethylamino)ethoxy]-5,5-dimethylcyclohexa-1,3-dien-1-amine
PubChem CID57217242
Molecular FormulaC20H27ClN2O
Molecular Weight346.90 g/mol
Exact Mass346.18
IUPAC Name3-[1-(4-chlorophenyl)ethenyl]-N-[2-(dimethylamino)ethoxy]-5,5-dimethylcyclohexa-1,3-dien-1-amine
SMILESC=C(C1=CC(C)(C)CC(NOCCN(C)C)=C1)c1ccc(Cl)cc1
InChIInChI=1S/C20H27ClN2O/c1-15(16-6-8-18(21)9-7-16)17-12-19(14-20(2,3)13-17)22-24-11-10-23(4)5/h6-9,12-13,22H,1,10-11,14H2,2-5H3
InChIKeyVOINRETZJIAILK-UHFFFAOYSA-N
XLogP4.68
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.90
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[1-(4-chlorophenyl)ethenyl]-N-[2-(dimethylamino)ethoxy]-5,5-dimethylcyclohexa-1,3-dien-1-amine 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

6-[(4-chlorophenyl)methylidene]-N-[2-(propan-2-ylamino)ethoxy]cyclohexen-1-amine
CID 56613448
6-[(4-chlorophenyl)methylidene]-N-[3-[di(propan-2-yl)amino]propoxy]cyclohexen-1-amine
CID 56620931
1-(4-chlorophenyl)-N-(3-piperidin-1-ylpropoxy)hepta-1,3-dien-3-amine
CID 56976968
6-[(4-chlorophenyl)methylidene]-N-[2-[di(propan-2-yl)amino]ethoxy]-2-methylcyclohexen-1-amine
CID 56982194
1-(4-chlorophenyl)-N-[2-(dimethylamino)ethoxy]ethenamine
CID 57017294
1-(4-chlorophenyl)-6-methyl-N-(3-pyrrolidin-1-ylpropoxy)hepta-1,3-dien-3-amine
CID 57018728
5-[1-(2-chlorophenyl)ethenyl]-3,3-dimethyl-N-(2-piperidin-1-ylethoxy)cyclohexa-1,5-dien-1-amine
CID 57033566
1-(4-chlorophenyl)-N-[2-(diethylamino)ethoxy]penta-1,3-dien-3-amine
CID 57037626
1-(4-chlorophenyl)-N-[2-(dimethylamino)ethoxy]penta-1,3-dien-3-amine
CID 57038779
5-[1-(3,4-dichlorophenyl)ethenyl]-N-[3-(dimethylamino)propoxy]-3,3-dimethylcyclohexa-1,5-dien-1-amine
CID 57060596
5-[1-(4-chlorophenyl)ethenyl]-N-[2-(diethylamino)ethoxy]-3,3-dimethylcyclohexa-1,5-dien-1-amine
CID 57061223
7-[(4-chlorophenyl)methylidene]-N-[2-(diethylamino)ethoxy]-2-propylcyclohepten-1-amine
CID 57063762

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-chlorophenyl)ethenyl]-N-[2-(dimethylamino)ethoxy]-5,5-dimethylcyclohexa-1,3-dien-1-amine?
The IUPAC name of 3-[1-(4-chlorophenyl)ethenyl]-N-[2-(dimethylamino)ethoxy]-5,5-dimethylcyclohexa-1,3-dien-1-amine (CID 57217242) is 3-[1-(4-chlorophenyl)ethenyl]-N-[2-(dimethylamino)ethoxy]-5,5-dimethylcyclohexa-1,3-dien-1-amine.
What is the SMILES notation for 3-[1-(4-chlorophenyl)ethenyl]-N-[2-(dimethylamino)ethoxy]-5,5-dimethylcyclohexa-1,3-dien-1-amine?
The canonical SMILES for 3-[1-(4-chlorophenyl)ethenyl]-N-[2-(dimethylamino)ethoxy]-5,5-dimethylcyclohexa-1,3-dien-1-amine is C=C(C1=CC(C)(C)CC(NOCCN(C)C)=C1)c1ccc(Cl)cc1.
What is the InChIKey of 3-[1-(4-chlorophenyl)ethenyl]-N-[2-(dimethylamino)ethoxy]-5,5-dimethylcyclohexa-1,3-dien-1-amine?
The InChIKey is VOINRETZJIAILK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN2O/c1-15(16-6-8-18(21)9-7-16)17-12-19(14-20(2,3)13-17)22-24-11-10-23(4)5/h6-9,12-13,22H,1,10-11,14H2,2-5H3.
What are the key properties of 3-[1-(4-chlorophenyl)ethenyl]-N-[2-(dimethylamino)ethoxy]-5,5-dimethylcyclohexa-1,3-dien-1-amine?
3-[1-(4-chlorophenyl)ethenyl]-N-[2-(dimethylamino)ethoxy]-5,5-dimethylcyclohexa-1,3-dien-1-amine has a molecular weight of 346.90 g/mol, XLogP of 4.68, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-chlorophenyl)ethenyl]-N-[2-(dimethylamino)ethoxy]-5,5-dimethylcyclohexa-1,3-dien-1-amine is sourced from PubChem (CID 57217242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).