(2-bromophenyl)methyl-ethyl-dimethylazanium

C11H17BrN+ — CID 2431

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IUPAC(2-bromophenyl)methyl-ethyl-dimethylazanium
SMILESCC[N+](C)(C)Cc1ccccc1Br
InChIInChI=1S/C11H17BrN/c1-4-13(2,3)9-10-7-5-6-8-11(10)12/h5-8H,4,9H2,1-3H3/q+1
InChIKeyAAQOQKQBGPPFNS-UHFFFAOYSA-N
MW243.17 g/mol
LogP3.05
Rot. Bonds3

About (2-bromophenyl)methyl-ethyl-dimethylazanium

(2-bromophenyl)methyl-ethyl-dimethylazanium (PubChem CID 2431) has the molecular formula C11H17BrN+ and a molecular weight of 243.17 g/mol. Its IUPAC name is (2-bromophenyl)methyl-ethyl-dimethylazanium.

Molecular Properties

Compound Name(2-bromophenyl)methyl-ethyl-dimethylazanium
PubChem CID2431
Molecular FormulaC11H17BrN+
Molecular Weight243.17 g/mol
Exact Mass242.05
IUPAC Name(2-bromophenyl)methyl-ethyl-dimethylazanium
SMILESCC[N+](C)(C)Cc1ccccc1Br
InChIInChI=1S/C11H17BrN/c1-4-13(2,3)9-10-7-5-6-8-11(10)12/h5-8H,4,9H2,1-3H3/q+1
InChIKeyAAQOQKQBGPPFNS-UHFFFAOYSA-N
XLogP3.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.17
LogP ≤ 53.05
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

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2-Bromo-N-methylbenzylamine
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Benzyltriethylammonium
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N,N-dimethyl-2-bromophenylethylamine
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Benzenemethanamine, N,N-diethyl-
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Benzenemethanamine, 3-bromo-N-methyl-
CID 457588
Benzenemethanamine, 3-bromo-N-ethyl-
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CID 485400

Frequently Asked Questions

What is the IUPAC name of (2-bromophenyl)methyl-ethyl-dimethylazanium?
The IUPAC name of (2-bromophenyl)methyl-ethyl-dimethylazanium (CID 2431) is (2-bromophenyl)methyl-ethyl-dimethylazanium.
What is the SMILES notation for (2-bromophenyl)methyl-ethyl-dimethylazanium?
The canonical SMILES for (2-bromophenyl)methyl-ethyl-dimethylazanium is CC[N+](C)(C)Cc1ccccc1Br.
What is the InChIKey of (2-bromophenyl)methyl-ethyl-dimethylazanium?
The InChIKey is AAQOQKQBGPPFNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN/c1-4-13(2,3)9-10-7-5-6-8-11(10)12/h5-8H,4,9H2,1-3H3/q+1.
What are the key properties of (2-bromophenyl)methyl-ethyl-dimethylazanium?
(2-bromophenyl)methyl-ethyl-dimethylazanium has a molecular weight of 243.17 g/mol, XLogP of 3.05, 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 is sourced from PubChem (CID 2431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).