2-bromoethyl-dimethyl-(3-phenylprop-2-enyl)azanium

C13H19BrN+ — CID 4162929

IUPAC2-bromoethyl-dimethyl-(3-phenylprop-2-enyl)azanium
SMILESC[N+](C)(CC=Cc1ccccc1)CCBr
InChIInChI=1S/C13H19BrN/c1-15(2,12-10-14)11-6-9-13-7-4-3-5-8-13/h3-9H,10-12H2,1-2H3/q+1
InChIKeyRHBHLOQPLDLOCD-UHFFFAOYSA-N
MW269.21 g/mol
LogP3.17
Rot. Bonds5

About 2-bromoethyl-dimethyl-(3-phenylprop-2-enyl)azanium

2-bromoethyl-dimethyl-(3-phenylprop-2-enyl)azanium (PubChem CID 4162929) has the molecular formula C13H19BrN+ and a molecular weight of 269.21 g/mol. Its IUPAC name is 2-bromoethyl-dimethyl-(3-phenylprop-2-enyl)azanium.

Molecular Properties

Compound Name2-bromoethyl-dimethyl-(3-phenylprop-2-enyl)azanium
PubChem CID4162929
Molecular FormulaC13H19BrN+
Molecular Weight269.21 g/mol
Exact Mass268.07
IUPAC Name2-bromoethyl-dimethyl-(3-phenylprop-2-enyl)azanium
SMILESC[N+](C)(CC=Cc1ccccc1)CCBr
InChIInChI=1S/C13H19BrN/c1-15(2,12-10-14)11-6-9-13-7-4-3-5-8-13/h3-9H,10-12H2,1-2H3/q+1
InChIKeyRHBHLOQPLDLOCD-UHFFFAOYSA-N
XLogP3.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.21
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-bromoethyl-dimethyl-(3-phenylprop-2-enyl)azanium 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

2-hydroxyethyl-dimethyl-(3-phenylprop-2-enyl)azanium
CID 57155174
trimethyl-[(E)-3-phenylprop-2-enyl]azanium
CID 6434151
[(E)-5-bromopent-1-enyl]benzene
CID 10977131
[(E)-6-bromohex-1-enyl]benzene
CID 11172477
dimethyl-(naphthalen-1-ylmethyl)-(3-phenylprop-2-enyl)azanium chloride
CID 73385961
ethane;[(E)-pent-1-enyl]benzene
CID 143265687
methyl-dioctadecyl-(3-phenylprop-2-enyl)azanium
CID 70003563
[(1E)-5-phenylpenta-1,4-dienyl]benzene
CID 91021368
3-bromoprop-1-enylbenzene;prop-1-ene
CID 67394567
2-[dimethyl-[(E)-3-phenylprop-2-enyl]azaniumyl]ethyl hexadecyl phosphate
CID 71817656
benzene;but-1-enylbenzene
CID 157481332
ethane;[(E)-3-phenylprop-1-enyl]benzene
CID 143041114

Frequently Asked Questions

What is the IUPAC name of 2-bromoethyl-dimethyl-(3-phenylprop-2-enyl)azanium?
The IUPAC name of 2-bromoethyl-dimethyl-(3-phenylprop-2-enyl)azanium (CID 4162929) is 2-bromoethyl-dimethyl-(3-phenylprop-2-enyl)azanium.
What is the SMILES notation for 2-bromoethyl-dimethyl-(3-phenylprop-2-enyl)azanium?
The canonical SMILES for 2-bromoethyl-dimethyl-(3-phenylprop-2-enyl)azanium is C[N+](C)(CC=Cc1ccccc1)CCBr.
What is the InChIKey of 2-bromoethyl-dimethyl-(3-phenylprop-2-enyl)azanium?
The InChIKey is RHBHLOQPLDLOCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN/c1-15(2,12-10-14)11-6-9-13-7-4-3-5-8-13/h3-9H,10-12H2,1-2H3/q+1.
What are the key properties of 2-bromoethyl-dimethyl-(3-phenylprop-2-enyl)azanium?
2-bromoethyl-dimethyl-(3-phenylprop-2-enyl)azanium has a molecular weight of 269.21 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromoethyl-dimethyl-(3-phenylprop-2-enyl)azanium is sourced from PubChem (CID 4162929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).