1-(2,6-dichlorophenyl)-N-ethylbut-3-en-1-amine

C12H15Cl2N — CID 115814034

IUPAC1-(2,6-dichlorophenyl)-N-ethylbut-3-en-1-amine
SMILESC=CCC(NCC)c1c(Cl)cccc1Cl
InChIInChI=1S/C12H15Cl2N/c1-3-6-11(15-4-2)12-9(13)7-5-8-10(12)14/h3,5,7-8,11,15H,1,4,6H2,2H3
InChIKeyRNFBAQGVJBGLRN-UHFFFAOYSA-N
MW244.16 g/mol
LogP4.22
Rot. Bonds5

About 1-(2,6-dichlorophenyl)-N-ethylbut-3-en-1-amine

1-(2,6-dichlorophenyl)-N-ethylbut-3-en-1-amine (PubChem CID 115814034) has the molecular formula C12H15Cl2N and a molecular weight of 244.16 g/mol. Its IUPAC name is 1-(2,6-dichlorophenyl)-N-ethylbut-3-en-1-amine.

Molecular Properties

Compound Name1-(2,6-dichlorophenyl)-N-ethylbut-3-en-1-amine
PubChem CID115814034
Molecular FormulaC12H15Cl2N
Molecular Weight244.16 g/mol
Exact Mass243.06
IUPAC Name1-(2,6-dichlorophenyl)-N-ethylbut-3-en-1-amine
SMILESC=CCC(NCC)c1c(Cl)cccc1Cl
InChIInChI=1S/C12H15Cl2N/c1-3-6-11(15-4-2)12-9(13)7-5-8-10(12)14/h3,5,7-8,11,15H,1,4,6H2,2H3
InChIKeyRNFBAQGVJBGLRN-UHFFFAOYSA-N
XLogP4.22
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.16
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloro-2-methylphenyl)-N-ethylbut-3-en-1-amine
CID 107102109
1-(2,6-dichlorophenyl)-N-ethylbut-3-yn-1-amine
CID 114977066
N-ethyl-1-(4-propan-2-ylphenyl)but-3-en-1-amine
CID 61380125
2-cyclohexyl-1-(2,6-dichlorophenyl)-N-ethylethanamine
CID 115841954
1-(2-chloro-6-fluorophenyl)-N-ethylethane-1,2-diamine
CID 62066046
N-ethyl-1-(4-phenylphenyl)but-3-en-1-amine
CID 116660811
1-(2,6-dichlorophenyl)-2-(3,4-dichlorophenyl)-N-ethylethanamine
CID 63527991
1-(2-bromo-6-chlorophenyl)-N-ethyl-2-propylsulfanylethanamine
CID 114269042
1-(3-chloro-2-fluorophenyl)-N-ethyloct-7-en-1-amine
CID 107009145
2-(5-bromo-2-fluorophenyl)-1-(2,6-dichlorophenyl)-N-ethylethanamine
CID 115839138
1-(2-chloro-6-fluorophenyl)-2-cyclobutyl-N-ethylethanamine
CID 115863424
2-(4-chloro-2-fluorophenyl)-1-(2,6-dichlorophenyl)-N-ethylethanamine
CID 105055242

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dichlorophenyl)-N-ethylbut-3-en-1-amine?
The IUPAC name of 1-(2,6-dichlorophenyl)-N-ethylbut-3-en-1-amine (CID 115814034) is 1-(2,6-dichlorophenyl)-N-ethylbut-3-en-1-amine.
What is the SMILES notation for 1-(2,6-dichlorophenyl)-N-ethylbut-3-en-1-amine?
The canonical SMILES for 1-(2,6-dichlorophenyl)-N-ethylbut-3-en-1-amine is C=CCC(NCC)c1c(Cl)cccc1Cl.
What is the InChIKey of 1-(2,6-dichlorophenyl)-N-ethylbut-3-en-1-amine?
The InChIKey is RNFBAQGVJBGLRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2N/c1-3-6-11(15-4-2)12-9(13)7-5-8-10(12)14/h3,5,7-8,11,15H,1,4,6H2,2H3.
What are the key properties of 1-(2,6-dichlorophenyl)-N-ethylbut-3-en-1-amine?
1-(2,6-dichlorophenyl)-N-ethylbut-3-en-1-amine has a molecular weight of 244.16 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dichlorophenyl)-N-ethylbut-3-en-1-amine is sourced from PubChem (CID 115814034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).