1-(2-bromo-5-methylphenyl)-N-ethylpent-4-yn-1-amine

C14H18BrN — CID 115859283

IUPAC1-(2-bromo-5-methylphenyl)-N-ethylpent-4-yn-1-amine
SMILESC#CCCC(NCC)c1cc(C)ccc1Br
InChIInChI=1S/C14H18BrN/c1-4-6-7-14(16-5-2)12-10-11(3)8-9-13(12)15/h1,8-10,14,16H,5-7H2,2-3H3
InChIKeyHGPYZQOXGJSIKD-UHFFFAOYSA-N
MW280.21 g/mol
LogP3.82
Rot. Bonds5

About 1-(2-bromo-5-methylphenyl)-N-ethylpent-4-yn-1-amine

1-(2-bromo-5-methylphenyl)-N-ethylpent-4-yn-1-amine (PubChem CID 115859283) has the molecular formula C14H18BrN and a molecular weight of 280.21 g/mol. Its IUPAC name is 1-(2-bromo-5-methylphenyl)-N-ethylpent-4-yn-1-amine.

Molecular Properties

Compound Name1-(2-bromo-5-methylphenyl)-N-ethylpent-4-yn-1-amine
PubChem CID115859283
Molecular FormulaC14H18BrN
Molecular Weight280.21 g/mol
Exact Mass279.06
IUPAC Name1-(2-bromo-5-methylphenyl)-N-ethylpent-4-yn-1-amine
SMILESC#CCCC(NCC)c1cc(C)ccc1Br
InChIInChI=1S/C14H18BrN/c1-4-6-7-14(16-5-2)12-10-11(3)8-9-13(12)15/h1,8-10,14,16H,5-7H2,2-3H3
InChIKeyHGPYZQOXGJSIKD-UHFFFAOYSA-N
XLogP3.82
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.21
LogP ≤ 53.82
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-5-methylphenyl)-N-ethyl-4-methylpentan-1-amine
CID 115834278
1-(2-bromo-4-chlorophenyl)-N-ethylpent-4-yn-1-amine
CID 107993261
1-(2,5-dibromophenyl)-N-ethylbut-3-yn-1-amine
CID 114977656
1-(2-bromo-5-methylphenyl)-2-cyclopropyl-N-ethylethanamine
CID 104986405
1-(5-bromo-2-fluorophenyl)-N-ethylpent-4-yn-1-amine
CID 114894905
1-(2-bromo-5-methylphenyl)-2-(2-bromophenyl)-N-ethylethanamine
CID 115787106
1-(2,5-dibromophenyl)-N-methylpent-4-yn-1-amine
CID 115859658
1-(2,5-dibromophenyl)-N-ethylhex-4-yn-1-amine
CID 105037425
1-(5-bromo-2-methylphenyl)-N-ethylhex-5-yn-1-amine
CID 105033738
1-(2-bromo-3-fluorophenyl)-N-ethylpent-4-yn-1-amine
CID 115859654
1-(2-bromo-5-methylphenyl)-N-ethyl-2-(5-methyl-2-pyridinyl)ethanamine
CID 81111195
2-(2-bromo-3-fluorophenyl)-1-(2-bromo-5-methylphenyl)-N-ethylethanamine
CID 105020475

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-methylphenyl)-N-ethylpent-4-yn-1-amine?
The IUPAC name of 1-(2-bromo-5-methylphenyl)-N-ethylpent-4-yn-1-amine (CID 115859283) is 1-(2-bromo-5-methylphenyl)-N-ethylpent-4-yn-1-amine.
What is the SMILES notation for 1-(2-bromo-5-methylphenyl)-N-ethylpent-4-yn-1-amine?
The canonical SMILES for 1-(2-bromo-5-methylphenyl)-N-ethylpent-4-yn-1-amine is C#CCCC(NCC)c1cc(C)ccc1Br.
What is the InChIKey of 1-(2-bromo-5-methylphenyl)-N-ethylpent-4-yn-1-amine?
The InChIKey is HGPYZQOXGJSIKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN/c1-4-6-7-14(16-5-2)12-10-11(3)8-9-13(12)15/h1,8-10,14,16H,5-7H2,2-3H3.
What are the key properties of 1-(2-bromo-5-methylphenyl)-N-ethylpent-4-yn-1-amine?
1-(2-bromo-5-methylphenyl)-N-ethylpent-4-yn-1-amine has a molecular weight of 280.21 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-5-methylphenyl)-N-ethylpent-4-yn-1-amine is sourced from PubChem (CID 115859283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).