5-[1-(2,6-dichlorophenyl)ethenyl]-N-[3-(dimethylamino)propoxy]-3,3-dimethylcyclohexa-1,5-dien-1-amine

C21H28Cl2N2O — CID 57224110

IUPAC5-[1-(2,6-dichlorophenyl)ethenyl]-N-[3-(dimethylamino)propoxy]-3,3-dimethylcyclohexa-1,5-dien-1-amine
SMILESC=C(C1=CC(NOCCCN(C)C)=CC(C)(C)C1)c1c(Cl)cccc1Cl
InChIInChI=1S/C21H28Cl2N2O/c1-15(20-18(22)8-6-9-19(20)23)16-12-17(14-21(2,3)13-16)24-26-11-7-10-25(4)5/h6,8-9,12,14,24H,1,7,10-11,13H2,2-5H3
InChIKeyFEIJYEWRYOZOQH-UHFFFAOYSA-N
MW395.37 g/mol
LogP5.72
Rot. Bonds8

About 5-[1-(2,6-dichlorophenyl)ethenyl]-N-[3-(dimethylamino)propoxy]-3,3-dimethylcyclohexa-1,5-dien-1-amine

5-[1-(2,6-dichlorophenyl)ethenyl]-N-[3-(dimethylamino)propoxy]-3,3-dimethylcyclohexa-1,5-dien-1-amine (PubChem CID 57224110) has the molecular formula C21H28Cl2N2O and a molecular weight of 395.37 g/mol. Its IUPAC name is 5-[1-(2,6-dichlorophenyl)ethenyl]-N-[3-(dimethylamino)propoxy]-3,3-dimethylcyclohexa-1,5-dien-1-amine.

Molecular Properties

Compound Name5-[1-(2,6-dichlorophenyl)ethenyl]-N-[3-(dimethylamino)propoxy]-3,3-dimethylcyclohexa-1,5-dien-1-amine
PubChem CID57224110
Molecular FormulaC21H28Cl2N2O
Molecular Weight395.37 g/mol
Exact Mass394.16
IUPAC Name5-[1-(2,6-dichlorophenyl)ethenyl]-N-[3-(dimethylamino)propoxy]-3,3-dimethylcyclohexa-1,5-dien-1-amine
SMILESC=C(C1=CC(NOCCCN(C)C)=CC(C)(C)C1)c1c(Cl)cccc1Cl
InChIInChI=1S/C21H28Cl2N2O/c1-15(20-18(22)8-6-9-19(20)23)16-12-17(14-21(2,3)13-16)24-26-11-7-10-25(4)5/h6,8-9,12,14,24H,1,7,10-11,13H2,2-5H3
InChIKeyFEIJYEWRYOZOQH-UHFFFAOYSA-N
XLogP5.72
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.37
LogP ≤ 55.72
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

3-[(E)-[3-[1-(2,6-dichlorophenyl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]amino]oxy-N,N-dimethylpropan-1-amine
CID 23043772
1-(4-chlorophenyl)-N-(3-piperidin-1-ylpropoxy)hepta-1,3-dien-3-amine
CID 56976968
5-[1-(2-chlorophenyl)ethenyl]-3,3-dimethyl-N-(2-piperidin-1-ylethoxy)cyclohexa-1,5-dien-1-amine
CID 57033566
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
N-[3-(dimethylamino)propoxy]-3,3-dimethyl-5-(1-phenylethenyl)cyclohexa-1,5-dien-1-amine
CID 57114040
5-[1-(2-chlorophenyl)ethenyl]-N-[3-(dimethylamino)propoxy]-3,3-dimethylcyclohexa-1,5-dien-1-amine
CID 57159014
1-(4-chlorophenyl)-N-[3-(dimethylamino)propoxy]-6-methylhepta-1,3-dien-3-amine
CID 57187564
5-[1-(4-chlorophenyl)ethenyl]-N-[3-(dimethylamino)propoxy]-3,3-dimethylcyclohexa-1,5-dien-1-amine
CID 57211691
3-[1-(4-chlorophenyl)ethenyl]-N-[2-(dimethylamino)ethoxy]-5,5-dimethylcyclohexa-1,3-dien-1-amine
CID 57217242
5-[1-(3-chlorophenyl)ethenyl]-N-[3-(dimethylamino)propoxy]-3,3-dimethylcyclohexa-1,5-dien-1-amine
CID 57259801
5-[1-(4-chlorophenyl)ethenyl]-3,3-dimethyl-N-[1-(4-methylpiperazin-1-yl)propoxy]cyclohexa-1,5-dien-1-amine
CID 57304352

Frequently Asked Questions

What is the IUPAC name of 5-[1-(2,6-dichlorophenyl)ethenyl]-N-[3-(dimethylamino)propoxy]-3,3-dimethylcyclohexa-1,5-dien-1-amine?
The IUPAC name of 5-[1-(2,6-dichlorophenyl)ethenyl]-N-[3-(dimethylamino)propoxy]-3,3-dimethylcyclohexa-1,5-dien-1-amine (CID 57224110) is 5-[1-(2,6-dichlorophenyl)ethenyl]-N-[3-(dimethylamino)propoxy]-3,3-dimethylcyclohexa-1,5-dien-1-amine.
What is the SMILES notation for 5-[1-(2,6-dichlorophenyl)ethenyl]-N-[3-(dimethylamino)propoxy]-3,3-dimethylcyclohexa-1,5-dien-1-amine?
The canonical SMILES for 5-[1-(2,6-dichlorophenyl)ethenyl]-N-[3-(dimethylamino)propoxy]-3,3-dimethylcyclohexa-1,5-dien-1-amine is C=C(C1=CC(NOCCCN(C)C)=CC(C)(C)C1)c1c(Cl)cccc1Cl.
What is the InChIKey of 5-[1-(2,6-dichlorophenyl)ethenyl]-N-[3-(dimethylamino)propoxy]-3,3-dimethylcyclohexa-1,5-dien-1-amine?
The InChIKey is FEIJYEWRYOZOQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28Cl2N2O/c1-15(20-18(22)8-6-9-19(20)23)16-12-17(14-21(2,3)13-16)24-26-11-7-10-25(4)5/h6,8-9,12,14,24H,1,7,10-11,13H2,2-5H3.
What are the key properties of 5-[1-(2,6-dichlorophenyl)ethenyl]-N-[3-(dimethylamino)propoxy]-3,3-dimethylcyclohexa-1,5-dien-1-amine?
5-[1-(2,6-dichlorophenyl)ethenyl]-N-[3-(dimethylamino)propoxy]-3,3-dimethylcyclohexa-1,5-dien-1-amine has a molecular weight of 395.37 g/mol, XLogP of 5.72, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2,6-dichlorophenyl)ethenyl]-N-[3-(dimethylamino)propoxy]-3,3-dimethylcyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 57224110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).