2-[(4-bromophenyl)methyl]-N,2-dimethylbut-3-en-1-amine

C13H18BrN — CID 102640528

IUPAC2-[(4-bromophenyl)methyl]-N,2-dimethylbut-3-en-1-amine
SMILESC=CC(C)(CNC)Cc1ccc(Br)cc1
InChIInChI=1S/C13H18BrN/c1-4-13(2,10-15-3)9-11-5-7-12(14)8-6-11/h4-8,15H,1,9-10H2,2-3H3
InChIKeyGAZBQPMZHKAIEJ-UHFFFAOYSA-N
MW268.20 g/mol
LogP3.40
Rot. Bonds5

About 2-[(4-bromophenyl)methyl]-N,2-dimethylbut-3-en-1-amine

2-[(4-bromophenyl)methyl]-N,2-dimethylbut-3-en-1-amine (PubChem CID 102640528) has the molecular formula C13H18BrN and a molecular weight of 268.20 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl]-N,2-dimethylbut-3-en-1-amine.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl]-N,2-dimethylbut-3-en-1-amine
PubChem CID102640528
Molecular FormulaC13H18BrN
Molecular Weight268.20 g/mol
Exact Mass267.06
IUPAC Name2-[(4-bromophenyl)methyl]-N,2-dimethylbut-3-en-1-amine
SMILESC=CC(C)(CNC)Cc1ccc(Br)cc1
InChIInChI=1S/C13H18BrN/c1-4-13(2,10-15-3)9-11-5-7-12(14)8-6-11/h4-8,15H,1,9-10H2,2-3H3
InChIKeyGAZBQPMZHKAIEJ-UHFFFAOYSA-N
XLogP3.40
TPSA12.03 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 ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl]-N,2-dimethylbut-3-en-1-amine?
The IUPAC name of 2-[(4-bromophenyl)methyl]-N,2-dimethylbut-3-en-1-amine (CID 102640528) is 2-[(4-bromophenyl)methyl]-N,2-dimethylbut-3-en-1-amine.
What is the SMILES notation for 2-[(4-bromophenyl)methyl]-N,2-dimethylbut-3-en-1-amine?
The canonical SMILES for 2-[(4-bromophenyl)methyl]-N,2-dimethylbut-3-en-1-amine is C=CC(C)(CNC)Cc1ccc(Br)cc1.
What is the InChIKey of 2-[(4-bromophenyl)methyl]-N,2-dimethylbut-3-en-1-amine?
The InChIKey is GAZBQPMZHKAIEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN/c1-4-13(2,10-15-3)9-11-5-7-12(14)8-6-11/h4-8,15H,1,9-10H2,2-3H3.
What are the key properties of 2-[(4-bromophenyl)methyl]-N,2-dimethylbut-3-en-1-amine?
2-[(4-bromophenyl)methyl]-N,2-dimethylbut-3-en-1-amine has a molecular weight of 268.20 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl]-N,2-dimethylbut-3-en-1-amine is sourced from PubChem (CID 102640528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).