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

C22H31ClN2O — CID 57061223

IUPAC5-[1-(4-chlorophenyl)ethenyl]-N-[2-(diethylamino)ethoxy]-3,3-dimethylcyclohexa-1,5-dien-1-amine
SMILESC=C(C1=CC(NOCCN(CC)CC)=CC(C)(C)C1)c1ccc(Cl)cc1
InChIInChI=1S/C22H31ClN2O/c1-6-25(7-2)12-13-26-24-21-14-19(15-22(4,5)16-21)17(3)18-8-10-20(23)11-9-18/h8-11,14,16,24H,3,6-7,12-13,15H2,1-2,4-5H3
InChIKeyKTBGEASNYGDBDQ-UHFFFAOYSA-N
MW374.96 g/mol
LogP5.46
Rot. Bonds9

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

5-[1-(4-chlorophenyl)ethenyl]-N-[2-(diethylamino)ethoxy]-3,3-dimethylcyclohexa-1,5-dien-1-amine (PubChem CID 57061223) has the molecular formula C22H31ClN2O and a molecular weight of 374.96 g/mol. Its IUPAC name is 5-[1-(4-chlorophenyl)ethenyl]-N-[2-(diethylamino)ethoxy]-3,3-dimethylcyclohexa-1,5-dien-1-amine.

Molecular Properties

Compound Name5-[1-(4-chlorophenyl)ethenyl]-N-[2-(diethylamino)ethoxy]-3,3-dimethylcyclohexa-1,5-dien-1-amine
PubChem CID57061223
Molecular FormulaC22H31ClN2O
Molecular Weight374.96 g/mol
Exact Mass374.21
IUPAC Name5-[1-(4-chlorophenyl)ethenyl]-N-[2-(diethylamino)ethoxy]-3,3-dimethylcyclohexa-1,5-dien-1-amine
SMILESC=C(C1=CC(NOCCN(CC)CC)=CC(C)(C)C1)c1ccc(Cl)cc1
InChIInChI=1S/C22H31ClN2O/c1-6-25(7-2)12-13-26-24-21-14-19(15-22(4,5)16-21)17(3)18-8-10-20(23)11-9-18/h8-11,14,16,24H,3,6-7,12-13,15H2,1-2,4-5H3
InChIKeyKTBGEASNYGDBDQ-UHFFFAOYSA-N
XLogP5.46
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.96
LogP ≤ 55.46
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'}

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Related Compounds

2-[(E)-[3-[1-(4-chlorophenyl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]amino]oxy-N,N-diethylethanamine
CID 23043742
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
7-[(4-chlorophenyl)methylidene]-N-[2-(diethylamino)ethoxy]-2-propylcyclohepten-1-amine
CID 57063762

Frequently Asked Questions

What is the IUPAC name of 5-[1-(4-chlorophenyl)ethenyl]-N-[2-(diethylamino)ethoxy]-3,3-dimethylcyclohexa-1,5-dien-1-amine?
The IUPAC name of 5-[1-(4-chlorophenyl)ethenyl]-N-[2-(diethylamino)ethoxy]-3,3-dimethylcyclohexa-1,5-dien-1-amine (CID 57061223) is 5-[1-(4-chlorophenyl)ethenyl]-N-[2-(diethylamino)ethoxy]-3,3-dimethylcyclohexa-1,5-dien-1-amine.
What is the SMILES notation for 5-[1-(4-chlorophenyl)ethenyl]-N-[2-(diethylamino)ethoxy]-3,3-dimethylcyclohexa-1,5-dien-1-amine?
The canonical SMILES for 5-[1-(4-chlorophenyl)ethenyl]-N-[2-(diethylamino)ethoxy]-3,3-dimethylcyclohexa-1,5-dien-1-amine is C=C(C1=CC(NOCCN(CC)CC)=CC(C)(C)C1)c1ccc(Cl)cc1.
What is the InChIKey of 5-[1-(4-chlorophenyl)ethenyl]-N-[2-(diethylamino)ethoxy]-3,3-dimethylcyclohexa-1,5-dien-1-amine?
The InChIKey is KTBGEASNYGDBDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31ClN2O/c1-6-25(7-2)12-13-26-24-21-14-19(15-22(4,5)16-21)17(3)18-8-10-20(23)11-9-18/h8-11,14,16,24H,3,6-7,12-13,15H2,1-2,4-5H3.
What are the key properties of 5-[1-(4-chlorophenyl)ethenyl]-N-[2-(diethylamino)ethoxy]-3,3-dimethylcyclohexa-1,5-dien-1-amine?
5-[1-(4-chlorophenyl)ethenyl]-N-[2-(diethylamino)ethoxy]-3,3-dimethylcyclohexa-1,5-dien-1-amine has a molecular weight of 374.96 g/mol, XLogP of 5.46, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-chlorophenyl)ethenyl]-N-[2-(diethylamino)ethoxy]-3,3-dimethylcyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 57061223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).