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

C12H13Cl2N — CID 114977066

IUPAC1-(2,6-dichlorophenyl)-N-ethylbut-3-yn-1-amine
SMILESC#CCC(NCC)c1c(Cl)cccc1Cl
InChIInChI=1S/C12H13Cl2N/c1-3-6-11(15-4-2)12-9(13)7-5-8-10(12)14/h1,5,7-8,11,15H,4,6H2,2H3
InChIKeyFCPLXEOPYFYHNN-UHFFFAOYSA-N
MW242.15 g/mol
LogP3.67
Rot. Bonds4

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

1-(2,6-dichlorophenyl)-N-ethylbut-3-yn-1-amine (PubChem CID 114977066) has the molecular formula C12H13Cl2N and a molecular weight of 242.15 g/mol. Its IUPAC name is 1-(2,6-dichlorophenyl)-N-ethylbut-3-yn-1-amine.

Molecular Properties

Compound Name1-(2,6-dichlorophenyl)-N-ethylbut-3-yn-1-amine
PubChem CID114977066
Molecular FormulaC12H13Cl2N
Molecular Weight242.15 g/mol
Exact Mass241.04
IUPAC Name1-(2,6-dichlorophenyl)-N-ethylbut-3-yn-1-amine
SMILESC#CCC(NCC)c1c(Cl)cccc1Cl
InChIInChI=1S/C12H13Cl2N/c1-3-6-11(15-4-2)12-9(13)7-5-8-10(12)14/h1,5,7-8,11,15H,4,6H2,2H3
InChIKeyFCPLXEOPYFYHNN-UHFFFAOYSA-N
XLogP3.67
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.15
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2-bromo-6-fluorophenyl)-N-ethylbut-3-yn-1-amine
CID 114887283
1-(2,6-dichlorophenyl)-N-prop-2-ynylpropan-1-amine
CID 115707001
N-ethyl-1-(2,3,4,5,6-pentafluorophenyl)but-3-yn-1-amine
CID 114977670
1-(2,6-dichlorophenyl)-N-ethylbut-3-en-1-amine
CID 115814034
1,3-dichloro-2-hex-5-yn-3-ylbenzene
CID 83924954
1-(2-chloro-6-fluorophenyl)-N-ethylethane-1,2-diamine
CID 62066046
1-(4-bromo-3-chlorophenyl)-N-ethylbut-3-yn-1-amine
CID 114977017
1-(3-chloro-4-pyridinyl)-N-ethylbut-3-yn-1-amine
CID 105077416
1-(2,6-dichlorophenyl)-2-(3,4-dichlorophenyl)-N-ethylethanamine
CID 63527991
1-(2-chloro-6-fluorophenyl)-N-ethylhex-4-yn-1-amine
CID 105037136
2-cyclohexyl-1-(2,6-dichlorophenyl)-N-ethylethanamine
CID 115841954
1-(5-chloro-2-methylphenyl)-N-ethylbut-3-yn-1-amine
CID 114977880

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dichlorophenyl)-N-ethylbut-3-yn-1-amine?
The IUPAC name of 1-(2,6-dichlorophenyl)-N-ethylbut-3-yn-1-amine (CID 114977066) is 1-(2,6-dichlorophenyl)-N-ethylbut-3-yn-1-amine.
What is the SMILES notation for 1-(2,6-dichlorophenyl)-N-ethylbut-3-yn-1-amine?
The canonical SMILES for 1-(2,6-dichlorophenyl)-N-ethylbut-3-yn-1-amine is C#CCC(NCC)c1c(Cl)cccc1Cl.
What is the InChIKey of 1-(2,6-dichlorophenyl)-N-ethylbut-3-yn-1-amine?
The InChIKey is FCPLXEOPYFYHNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2N/c1-3-6-11(15-4-2)12-9(13)7-5-8-10(12)14/h1,5,7-8,11,15H,4,6H2,2H3.
What are the key properties of 1-(2,6-dichlorophenyl)-N-ethylbut-3-yn-1-amine?
1-(2,6-dichlorophenyl)-N-ethylbut-3-yn-1-amine has a molecular weight of 242.15 g/mol, XLogP of 3.67, 4 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-yn-1-amine is sourced from PubChem (CID 114977066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).