5-[1-(3,4-dichlorophenyl)ethenyl]-N-[3-(dimethylamino)propoxy]-3,3-dimethylcyclohexa-1,5-dien-1-amine

C21H28Cl2N2O — CID 57060596

About 5-[1-(3,4-dichlorophenyl)ethenyl]-N-[3-(dimethylamino)propoxy]-3,3-dimethylcyclohexa-1,5-dien-1-amine

5-[1-(3,4-dichlorophenyl)ethenyl]-N-[3-(dimethylamino)propoxy]-3,3-dimethylcyclohexa-1,5-dien-1-amine (PubChem CID 57060596) has the molecular formula C21H28Cl2N2O and a molecular weight of 395.37 g/mol. Its IUPAC name is 5-[1-(3,4-dichlorophenyl)ethenyl]-N-[3-(dimethylamino)propoxy]-3,3-dimethylcyclohexa-1,5-dien-1-amine.

Molecular Properties

• Compound Name: 5-[1-(3,4-dichlorophenyl)ethenyl]-N-[3-(dimethylamino)propoxy]-3,3-dimethylcyclohexa-1,5-dien-1-amine
• PubChem CID: 57060596
• Molecular Formula: C21H28Cl2N2O
• Molecular Weight: 395.37 g/mol
• Exact Mass: 394.16
• IUPAC Name: 5-[1-(3,4-dichlorophenyl)ethenyl]-N-[3-(dimethylamino)propoxy]-3,3-dimethylcyclohexa-1,5-dien-1-amine
• SMILES: C=C(C1=CC(NOCCCN(C)C)=CC(C)(C)C1)c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C21H28Cl2N2O/c1-15(16-7-8-19(22)20(23)12-16)17-11-18(14-21(2,3)13-17)24-26-10-6-9-25(4)5/h7-8,11-12,14,24H,1,6,9-10,13H2,2-5H3
• InChIKey: HEAMPARWKMOHNC-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 24.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	395.37
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[1-(3,4-dichlorophenyl)ethenyl]-N-[3-(dimethylamino)propoxy]-3,3-dimethylcyclohexa-1,5-dien-1-amine?

The IUPAC name of 5-[1-(3,4-dichlorophenyl)ethenyl]-N-[3-(dimethylamino)propoxy]-3,3-dimethylcyclohexa-1,5-dien-1-amine (CID 57060596) is 5-[1-(3,4-dichlorophenyl)ethenyl]-N-[3-(dimethylamino)propoxy]-3,3-dimethylcyclohexa-1,5-dien-1-amine.

What is the SMILES notation for 5-[1-(3,4-dichlorophenyl)ethenyl]-N-[3-(dimethylamino)propoxy]-3,3-dimethylcyclohexa-1,5-dien-1-amine?

The canonical SMILES for 5-[1-(3,4-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)c1ccc(Cl)c(Cl)c1.

What is the InChIKey of 5-[1-(3,4-dichlorophenyl)ethenyl]-N-[3-(dimethylamino)propoxy]-3,3-dimethylcyclohexa-1,5-dien-1-amine?

The InChIKey is HEAMPARWKMOHNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28Cl2N2O/c1-15(16-7-8-19(22)20(23)12-16)17-11-18(14-21(2,3)13-17)24-26-10-6-9-25(4)5/h7-8,11-12,14,24H,1,6,9-10,13H2,2-5H3.

What are the key properties of 5-[1-(3,4-dichlorophenyl)ethenyl]-N-[3-(dimethylamino)propoxy]-3,3-dimethylcyclohexa-1,5-dien-1-amine?

5-[1-(3,4-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-(3,4-dichlorophenyl)ethenyl]-N-[3-(dimethylamino)propoxy]-3,3-dimethylcyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 57060596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).