1-(2-bromo-4-methylphenyl)hex-5-en-1-amine

C13H18BrN — CID 104987112

IUPAC1-(2-bromo-4-methylphenyl)hex-5-en-1-amine
SMILESC=CCCCC(N)c1ccc(C)cc1Br
InChIInChI=1S/C13H18BrN/c1-3-4-5-6-13(15)11-8-7-10(2)9-12(11)14/h3,7-9,13H,1,4-6,15H2,2H3
InChIKeyXGIZFKSEYGMONB-UHFFFAOYSA-N
MW268.20 g/mol
LogP4.11
Rot. Bonds5

About 1-(2-bromo-4-methylphenyl)hex-5-en-1-amine

1-(2-bromo-4-methylphenyl)hex-5-en-1-amine (PubChem CID 104987112) has the molecular formula C13H18BrN and a molecular weight of 268.20 g/mol. Its IUPAC name is 1-(2-bromo-4-methylphenyl)hex-5-en-1-amine.

Molecular Properties

Compound Name1-(2-bromo-4-methylphenyl)hex-5-en-1-amine
PubChem CID104987112
Molecular FormulaC13H18BrN
Molecular Weight268.20 g/mol
Exact Mass267.06
IUPAC Name1-(2-bromo-4-methylphenyl)hex-5-en-1-amine
SMILESC=CCCCC(N)c1ccc(C)cc1Br
InChIInChI=1S/C13H18BrN/c1-3-4-5-6-13(15)11-8-7-10(2)9-12(11)14/h3,7-9,13H,1,4-6,15H2,2H3
InChIKeyXGIZFKSEYGMONB-UHFFFAOYSA-N
XLogP4.11
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.20
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2-bromo-5-methylphenyl)pent-4-en-1-amine
CID 104987802
(1S)-1-(2-bromo-4-methylphenyl)propane-1,3-diamine;hydrochloride
CID 171221661
1-(2,4-dibromophenyl)oct-7-en-1-amine
CID 107947175
(1R)-1-(2-bromo-4-methylphenyl)pentane-1,5-diamine;hydrochloride
CID 171202119
(1R)-1-(2-bromo-4-methylphenyl)butan-1-amine;hydrochloride
CID 171202123
1-(2-bromo-4-methylphenyl)pent-4-enylhydrazine
CID 105311522
(1R)-1-(2-bromo-4-methylphenyl)-3-fluoropropan-1-amine;hydrochloride
CID 171202134
1-(2-bromo-4-methylphenyl)-4,4-dimethylpentan-1-amine
CID 115850161
1-(2-bromo-4-methylphenyl)pent-4-yn-1-amine
CID 115859575
(1R)-1-(2-bromo-4-methylphenyl)-2-fluoroethanamine;hydrochloride
CID 171221659
1-(2-bromo-4-methylphenyl)-3-methylbut-3-en-1-amine
CID 105004288
(1R)-1-(2-bromo-4-chlorophenyl)pent-4-en-1-amine;hydrochloride
CID 171203790

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-methylphenyl)hex-5-en-1-amine?
The IUPAC name of 1-(2-bromo-4-methylphenyl)hex-5-en-1-amine (CID 104987112) is 1-(2-bromo-4-methylphenyl)hex-5-en-1-amine.
What is the SMILES notation for 1-(2-bromo-4-methylphenyl)hex-5-en-1-amine?
The canonical SMILES for 1-(2-bromo-4-methylphenyl)hex-5-en-1-amine is C=CCCCC(N)c1ccc(C)cc1Br.
What is the InChIKey of 1-(2-bromo-4-methylphenyl)hex-5-en-1-amine?
The InChIKey is XGIZFKSEYGMONB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN/c1-3-4-5-6-13(15)11-8-7-10(2)9-12(11)14/h3,7-9,13H,1,4-6,15H2,2H3.
What are the key properties of 1-(2-bromo-4-methylphenyl)hex-5-en-1-amine?
1-(2-bromo-4-methylphenyl)hex-5-en-1-amine has a molecular weight of 268.20 g/mol, XLogP of 4.11, 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-methylphenyl)hex-5-en-1-amine is sourced from PubChem (CID 104987112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).