(2-bromophenyl)methyl-ethyl-dimethylazanium chloride

C11H17BrClN — CID 22493042

IUPAC(2-bromophenyl)methyl-ethyl-dimethylazanium chloride
SMILESCC[N+](C)(C)Cc1ccccc1Br.[Cl-]
InChIInChI=1S/C11H17BrN.ClH/c1-4-13(2,3)9-10-7-5-6-8-11(10)12;/h5-8H,4,9H2,1-3H3;1H/q+1;/p-1
InChIKeyFRUBIMIPMBBKDJ-UHFFFAOYSA-M
MW278.62 g/mol
LogP0.05
Rot. Bonds3

About (2-bromophenyl)methyl-ethyl-dimethylazanium chloride

(2-bromophenyl)methyl-ethyl-dimethylazanium chloride (PubChem CID 22493042) has the molecular formula C11H17BrClN and a molecular weight of 278.62 g/mol. Its IUPAC name is (2-bromophenyl)methyl-ethyl-dimethylazanium chloride.

Molecular Properties

Compound Name(2-bromophenyl)methyl-ethyl-dimethylazanium chloride
PubChem CID22493042
Molecular FormulaC11H17BrClN
Molecular Weight278.62 g/mol
Exact Mass277.02
IUPAC Name(2-bromophenyl)methyl-ethyl-dimethylazanium chloride
SMILESCC[N+](C)(C)Cc1ccccc1Br.[Cl-]
InChIInChI=1S/C11H17BrN.ClH/c1-4-13(2,3)9-10-7-5-6-8-11(10)12;/h5-8H,4,9H2,1-3H3;1H/q+1;/p-1
InChIKeyFRUBIMIPMBBKDJ-UHFFFAOYSA-M
XLogP0.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.62
LogP ≤ 50.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-2-(methylsulfanylmethyl)benzene
CID 4108138
benzyl-ethyl-dimethylazanium;methane
CID 169432077
1-bromo-2-(3-bromo-2,2-dimethylpropyl)benzene
CID 66049057
N-[[2-(bromomethyl)phenyl]methyl]-N-ethylethanamine oxide
CID 155726969
1-bromo-2-propylbenzene;formaldehyde
CID 174375700
[2-(2-bromophenyl)acetyl] propanoate
CID 90987383
N-benzyl-N-[(2-bromophenyl)methyl]ethanamine
CID 55027071
1-bromo-2-(3,3,3-trifluoro-2-methylpropyl)benzene
CID 134968828
1-bromo-2-(prop-1-ynylsulfanylmethyl)benzene
CID 15485586
N-[(2-bromophenyl)methyl]propan-2-amine chloride
CID 19629100
1-(2-bromophenyl)pentane-2,3-dione
CID 173141263
N-[(2-bromophenyl)methyl]-N-methylhydroxylamine
CID 82613877

Frequently Asked Questions

What is the IUPAC name of (2-bromophenyl)methyl-ethyl-dimethylazanium chloride?
The IUPAC name of (2-bromophenyl)methyl-ethyl-dimethylazanium chloride (CID 22493042) is (2-bromophenyl)methyl-ethyl-dimethylazanium chloride.
What is the SMILES notation for (2-bromophenyl)methyl-ethyl-dimethylazanium chloride?
The canonical SMILES for (2-bromophenyl)methyl-ethyl-dimethylazanium chloride is CC[N+](C)(C)Cc1ccccc1Br.[Cl-].
What is the InChIKey of (2-bromophenyl)methyl-ethyl-dimethylazanium chloride?
The InChIKey is FRUBIMIPMBBKDJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H17BrN.ClH/c1-4-13(2,3)9-10-7-5-6-8-11(10)12;/h5-8H,4,9H2,1-3H3;1H/q+1;/p-1.
What are the key properties of (2-bromophenyl)methyl-ethyl-dimethylazanium chloride?
(2-bromophenyl)methyl-ethyl-dimethylazanium chloride has a molecular weight of 278.62 g/mol, XLogP of 0.05, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromophenyl)methyl-ethyl-dimethylazanium chloride is sourced from PubChem (CID 22493042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).