1-(2-bromo-4-chlorophenyl)-N-ethylpent-4-yn-1-amine

C13H15BrClN — CID 107993261

IUPAC1-(2-bromo-4-chlorophenyl)-N-ethylpent-4-yn-1-amine
SMILESC#CCCC(NCC)c1ccc(Cl)cc1Br
InChIInChI=1S/C13H15BrClN/c1-3-5-6-13(16-4-2)11-8-7-10(15)9-12(11)14/h1,7-9,13,16H,4-6H2,2H3
InChIKeyDPFNLJLUTROKOK-UHFFFAOYSA-N
MW300.63 g/mol
LogP4.17
Rot. Bonds5

About 1-(2-bromo-4-chlorophenyl)-N-ethylpent-4-yn-1-amine

1-(2-bromo-4-chlorophenyl)-N-ethylpent-4-yn-1-amine (PubChem CID 107993261) has the molecular formula C13H15BrClN and a molecular weight of 300.63 g/mol. Its IUPAC name is 1-(2-bromo-4-chlorophenyl)-N-ethylpent-4-yn-1-amine.

Molecular Properties

Compound Name1-(2-bromo-4-chlorophenyl)-N-ethylpent-4-yn-1-amine
PubChem CID107993261
Molecular FormulaC13H15BrClN
Molecular Weight300.63 g/mol
Exact Mass299.01
IUPAC Name1-(2-bromo-4-chlorophenyl)-N-ethylpent-4-yn-1-amine
SMILESC#CCCC(NCC)c1ccc(Cl)cc1Br
InChIInChI=1S/C13H15BrClN/c1-3-5-6-13(16-4-2)11-8-7-10(15)9-12(11)14/h1,7-9,13,16H,4-6H2,2H3
InChIKeyDPFNLJLUTROKOK-UHFFFAOYSA-N
XLogP4.17
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.63
LogP ≤ 54.17
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-4-chlorophenyl)-N-ethylpropan-1-amine
CID 107991741
1-(4-chloro-2-methoxyphenyl)-N-ethylpent-4-yn-1-amine
CID 115859214
1-(5-bromo-2-fluorophenyl)-N-ethylpent-4-yn-1-amine
CID 114894905
1-(2-bromo-4-chlorophenyl)-N-ethyl-4-methoxy-4-methylpentan-1-amine
CID 107995834
1-(2-bromo-5-methylphenyl)-N-ethylpent-4-yn-1-amine
CID 115859283
1-(2-bromo-3-fluorophenyl)-N-ethylpent-4-yn-1-amine
CID 115859654
1-(2-bromo-4-fluorophenyl)-N-propylpent-4-yn-1-amine
CID 115859080
1-(2-bromo-4-chlorophenyl)-N-propylhexan-1-amine
CID 107992534
1-(2-bromo-4-chlorophenyl)-N-ethyl-2-(2-methylphenyl)ethanamine
CID 107988840
1-(2-bromo-4-chlorophenyl)-2-(5-chlorothiophen-2-yl)-N-ethylethanamine
CID 107992590
1-(2-bromo-4-chlorophenyl)-N-ethyl-4-(oxolan-2-yl)butan-1-amine
CID 107993679
1-(2-bromo-4-chlorophenyl)-5-methyl-N-propylhexan-1-amine
CID 107994927

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-chlorophenyl)-N-ethylpent-4-yn-1-amine?
The IUPAC name of 1-(2-bromo-4-chlorophenyl)-N-ethylpent-4-yn-1-amine (CID 107993261) is 1-(2-bromo-4-chlorophenyl)-N-ethylpent-4-yn-1-amine.
What is the SMILES notation for 1-(2-bromo-4-chlorophenyl)-N-ethylpent-4-yn-1-amine?
The canonical SMILES for 1-(2-bromo-4-chlorophenyl)-N-ethylpent-4-yn-1-amine is C#CCCC(NCC)c1ccc(Cl)cc1Br.
What is the InChIKey of 1-(2-bromo-4-chlorophenyl)-N-ethylpent-4-yn-1-amine?
The InChIKey is DPFNLJLUTROKOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClN/c1-3-5-6-13(16-4-2)11-8-7-10(15)9-12(11)14/h1,7-9,13,16H,4-6H2,2H3.
What are the key properties of 1-(2-bromo-4-chlorophenyl)-N-ethylpent-4-yn-1-amine?
1-(2-bromo-4-chlorophenyl)-N-ethylpent-4-yn-1-amine has a molecular weight of 300.63 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-chlorophenyl)-N-ethylpent-4-yn-1-amine is sourced from PubChem (CID 107993261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).