[bromo(phenyl)methyl]-trimethylazanium

C10H15BrN+ — CID 174558850

IUPAC[bromo(phenyl)methyl]-trimethylazanium
SMILESC[N+](C)(C)C(Br)c1ccccc1
InChIInChI=1S/C10H15BrN/c1-12(2,3)10(11)9-7-5-4-6-8-9/h4-8,10H,1-3H3/q+1
InChIKeyQBWXOAACEDDXBR-UHFFFAOYSA-N
MW229.14 g/mol
LogP2.79
Rot. Bonds2

About [bromo(phenyl)methyl]-trimethylazanium

[bromo(phenyl)methyl]-trimethylazanium (PubChem CID 174558850) has the molecular formula C10H15BrN+ and a molecular weight of 229.14 g/mol. Its IUPAC name is [bromo(phenyl)methyl]-trimethylazanium.

Molecular Properties

Compound Name[bromo(phenyl)methyl]-trimethylazanium
PubChem CID174558850
Molecular FormulaC10H15BrN+
Molecular Weight229.14 g/mol
Exact Mass228.04
IUPAC Name[bromo(phenyl)methyl]-trimethylazanium
SMILESC[N+](C)(C)C(Br)c1ccccc1
InChIInChI=1S/C10H15BrN/c1-12(2,3)10(11)9-7-5-4-6-8-9/h4-8,10H,1-3H3/q+1
InChIKeyQBWXOAACEDDXBR-UHFFFAOYSA-N
XLogP2.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.14
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-bromoethylbenzene
CID 11454
trimethyl(1-phenylethyl)azanium;hydroiodide
CID 126959602
[(1R,2R)-1,2-dibromo-2-phenylethyl]benzene
CID 3010073
[(1S,2S)-1,2-dibromo-2-phenylethyl]benzene
CID 10969851
azane;trimethyl(1-phenylethyl)azanium;chloride
CID 174615232
[cyano(phenyl)methyl]-trimethylazanium
CID 11108915
trimethyl-(2-oxo-1-phenylethyl)azanium
CID 141410240
1-bromoprop-2-ynylbenzene
CID 14359223
[(1S,2R)-1-bromo-2-chloro-2-phenylethyl]benzene
CID 101135261
1-bromo-1-phenylpropan-2-amine
CID 12709385
benzene;cumene
CID 157215889
1-phenylethylbenzene
CID 142851428

Frequently Asked Questions

What is the IUPAC name of [bromo(phenyl)methyl]-trimethylazanium?
The IUPAC name of [bromo(phenyl)methyl]-trimethylazanium (CID 174558850) is [bromo(phenyl)methyl]-trimethylazanium.
What is the SMILES notation for [bromo(phenyl)methyl]-trimethylazanium?
The canonical SMILES for [bromo(phenyl)methyl]-trimethylazanium is C[N+](C)(C)C(Br)c1ccccc1.
What is the InChIKey of [bromo(phenyl)methyl]-trimethylazanium?
The InChIKey is QBWXOAACEDDXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrN/c1-12(2,3)10(11)9-7-5-4-6-8-9/h4-8,10H,1-3H3/q+1.
What are the key properties of [bromo(phenyl)methyl]-trimethylazanium?
[bromo(phenyl)methyl]-trimethylazanium has a molecular weight of 229.14 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [bromo(phenyl)methyl]-trimethylazanium is sourced from PubChem (CID 174558850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).