1-(2-bromo-4-methylphenyl)pent-4-yn-1-amine

C12H14BrN — CID 115859575

IUPAC1-(2-bromo-4-methylphenyl)pent-4-yn-1-amine
SMILESC#CCCC(N)c1ccc(C)cc1Br
InChIInChI=1S/C12H14BrN/c1-3-4-5-12(14)10-7-6-9(2)8-11(10)13/h1,6-8,12H,4-5,14H2,2H3
InChIKeyLJYGXDUDOKMZGT-UHFFFAOYSA-N
MW252.16 g/mol
LogP3.17
Rot. Bonds3

About 1-(2-bromo-4-methylphenyl)pent-4-yn-1-amine

1-(2-bromo-4-methylphenyl)pent-4-yn-1-amine (PubChem CID 115859575) has the molecular formula C12H14BrN and a molecular weight of 252.16 g/mol. Its IUPAC name is 1-(2-bromo-4-methylphenyl)pent-4-yn-1-amine.

Molecular Properties

Compound Name1-(2-bromo-4-methylphenyl)pent-4-yn-1-amine
PubChem CID115859575
Molecular FormulaC12H14BrN
Molecular Weight252.16 g/mol
Exact Mass251.03
IUPAC Name1-(2-bromo-4-methylphenyl)pent-4-yn-1-amine
SMILESC#CCCC(N)c1ccc(C)cc1Br
InChIInChI=1S/C12H14BrN/c1-3-4-5-12(14)10-7-6-9(2)8-11(10)13/h1,6-8,12H,4-5,14H2,2H3
InChIKeyLJYGXDUDOKMZGT-UHFFFAOYSA-N
XLogP3.17
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.16
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(2-bromo-4-methylphenyl)pent-4-yn-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2,4-dibromophenyl)pent-4-yn-1-amine
CID 107945868
(1S)-1-(2-bromo-4-methylphenyl)propane-1,3-diamine;hydrochloride
CID 171221661
(1R)-1-(2-bromo-4-methylphenyl)butan-1-amine;hydrochloride
CID 171202123
(1R)-1-(2-bromo-4-methylphenyl)-3-fluoropropan-1-amine;hydrochloride
CID 171202134
(1R)-1-(2-bromo-4-methylphenyl)pentane-1,5-diamine;hydrochloride
CID 171202119
1-(2-bromo-4-methylphenyl)-4,4-dimethylpentan-1-amine
CID 115850161
(1R)-1-(2-bromo-4-methylphenyl)-2-fluoroethanamine;hydrochloride
CID 171221659
1-(2-bromo-4-methylphenyl)hex-5-en-1-amine
CID 104987112
1-(5-bromo-2-chlorophenyl)pent-4-yn-1-amine
CID 115859145
bis(2-bromo-4-methylphenyl)methanamine
CID 139840771
1-(2-bromo-4-methylphenyl)-3-methylbut-3-en-1-amine
CID 105004288
1-(2-bromo-4-methylphenyl)-3-ethylheptan-1-amine
CID 115806741

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-methylphenyl)pent-4-yn-1-amine?
The IUPAC name of 1-(2-bromo-4-methylphenyl)pent-4-yn-1-amine (CID 115859575) is 1-(2-bromo-4-methylphenyl)pent-4-yn-1-amine.
What is the SMILES notation for 1-(2-bromo-4-methylphenyl)pent-4-yn-1-amine?
The canonical SMILES for 1-(2-bromo-4-methylphenyl)pent-4-yn-1-amine is C#CCCC(N)c1ccc(C)cc1Br.
What is the InChIKey of 1-(2-bromo-4-methylphenyl)pent-4-yn-1-amine?
The InChIKey is LJYGXDUDOKMZGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN/c1-3-4-5-12(14)10-7-6-9(2)8-11(10)13/h1,6-8,12H,4-5,14H2,2H3.
What are the key properties of 1-(2-bromo-4-methylphenyl)pent-4-yn-1-amine?
1-(2-bromo-4-methylphenyl)pent-4-yn-1-amine has a molecular weight of 252.16 g/mol, XLogP of 3.17, 3 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)pent-4-yn-1-amine is sourced from PubChem (CID 115859575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).