1-(5-bromo-2-methylphenyl)-N-ethylhex-5-yn-1-amine

C15H20BrN — CID 105033738

IUPAC1-(5-bromo-2-methylphenyl)-N-ethylhex-5-yn-1-amine
SMILESC#CCCCC(NCC)c1cc(Br)ccc1C
InChIInChI=1S/C15H20BrN/c1-4-6-7-8-15(17-5-2)14-11-13(16)10-9-12(14)3/h1,9-11,15,17H,5-8H2,2-3H3
InChIKeyNKHWCQPWCBZVNF-UHFFFAOYSA-N
MW294.24 g/mol
LogP4.21
Rot. Bonds6

About 1-(5-bromo-2-methylphenyl)-N-ethylhex-5-yn-1-amine

1-(5-bromo-2-methylphenyl)-N-ethylhex-5-yn-1-amine (PubChem CID 105033738) has the molecular formula C15H20BrN and a molecular weight of 294.24 g/mol. Its IUPAC name is 1-(5-bromo-2-methylphenyl)-N-ethylhex-5-yn-1-amine.

Molecular Properties

Compound Name1-(5-bromo-2-methylphenyl)-N-ethylhex-5-yn-1-amine
PubChem CID105033738
Molecular FormulaC15H20BrN
Molecular Weight294.24 g/mol
Exact Mass293.08
IUPAC Name1-(5-bromo-2-methylphenyl)-N-ethylhex-5-yn-1-amine
SMILESC#CCCCC(NCC)c1cc(Br)ccc1C
InChIInChI=1S/C15H20BrN/c1-4-6-7-8-15(17-5-2)14-11-13(16)10-9-12(14)3/h1,9-11,15,17H,5-8H2,2-3H3
InChIKeyNKHWCQPWCBZVNF-UHFFFAOYSA-N
XLogP4.21
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.24
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(5-bromo-2-methylphenyl)-N-ethyl-4-methylsulfonylbutan-1-amine
CID 115820342
1-(5-bromo-2-fluorophenyl)-N-ethylpent-4-yn-1-amine
CID 114894905
1-(4-bromo-2-methylphenyl)-N-methylhex-5-yn-1-amine
CID 105033715
1-(3-bromo-5-methylphenyl)-N-ethylhex-5-yn-1-amine
CID 105033647
1-(5-bromo-2-methylphenyl)-2-(2,6-dimethylphenyl)-N-ethylethanamine
CID 105024448
1-(4-bromo-2-methylphenyl)-N-ethylbut-3-yn-1-amine
CID 114976919
1-(5-bromo-2-methylphenyl)-2-ethoxy-N-ethylethanamine
CID 105007898
N-ethyl-1-(4-methoxy-3-methylphenyl)hex-5-yn-1-amine
CID 113374381
1-(2-bromo-5-methylphenyl)-N-ethylpent-4-yn-1-amine
CID 115859283
N-ethyl-1-(2-iodophenyl)hex-5-yn-1-amine
CID 105033956
N-ethyl-1-(3-ethyl-6-methylpyridazin-4-yl)hex-5-yn-1-amine
CID 105179583
1-(2,5-dibromophenyl)hex-5-ynylhydrazine
CID 105333449

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-methylphenyl)-N-ethylhex-5-yn-1-amine?
The IUPAC name of 1-(5-bromo-2-methylphenyl)-N-ethylhex-5-yn-1-amine (CID 105033738) is 1-(5-bromo-2-methylphenyl)-N-ethylhex-5-yn-1-amine.
What is the SMILES notation for 1-(5-bromo-2-methylphenyl)-N-ethylhex-5-yn-1-amine?
The canonical SMILES for 1-(5-bromo-2-methylphenyl)-N-ethylhex-5-yn-1-amine is C#CCCCC(NCC)c1cc(Br)ccc1C.
What is the InChIKey of 1-(5-bromo-2-methylphenyl)-N-ethylhex-5-yn-1-amine?
The InChIKey is NKHWCQPWCBZVNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN/c1-4-6-7-8-15(17-5-2)14-11-13(16)10-9-12(14)3/h1,9-11,15,17H,5-8H2,2-3H3.
What are the key properties of 1-(5-bromo-2-methylphenyl)-N-ethylhex-5-yn-1-amine?
1-(5-bromo-2-methylphenyl)-N-ethylhex-5-yn-1-amine has a molecular weight of 294.24 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-methylphenyl)-N-ethylhex-5-yn-1-amine is sourced from PubChem (CID 105033738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).