3-(4-bromo-2,6-dimethylphenoxy)propyl-dimethylazanium

C13H21BrNO+ — CID 2182043

IUPAC3-(4-bromo-2,6-dimethylphenoxy)propyl-dimethylazanium
SMILESCc1cc(Br)cc(C)c1OCCC[NH+](C)C
InChIInChI=1S/C13H20BrNO/c1-10-8-12(14)9-11(2)13(10)16-7-5-6-15(3)4/h8-9H,5-7H2,1-4H3/p+1
InChIKeyVJJKBFGQOCVTRA-UHFFFAOYSA-O
MW287.22 g/mol
LogP1.98
Rot. Bonds5

About 3-(4-bromo-2,6-dimethylphenoxy)propyl-dimethylazanium

3-(4-bromo-2,6-dimethylphenoxy)propyl-dimethylazanium (PubChem CID 2182043) has the molecular formula C13H21BrNO+ and a molecular weight of 287.22 g/mol. Its IUPAC name is 3-(4-bromo-2,6-dimethylphenoxy)propyl-dimethylazanium.

Molecular Properties

Compound Name3-(4-bromo-2,6-dimethylphenoxy)propyl-dimethylazanium
PubChem CID2182043
Molecular FormulaC13H21BrNO+
Molecular Weight287.22 g/mol
Exact Mass286.08
IUPAC Name3-(4-bromo-2,6-dimethylphenoxy)propyl-dimethylazanium
SMILESCc1cc(Br)cc(C)c1OCCC[NH+](C)C
InChIInChI=1S/C13H20BrNO/c1-10-8-12(14)9-11(2)13(10)16-7-5-6-15(3)4/h8-9H,5-7H2,1-4H3/p+1
InChIKeyVJJKBFGQOCVTRA-UHFFFAOYSA-O
XLogP1.98
TPSA13.67 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.22
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-[4-(4-bromo-2,6-dimethylphenoxy)butoxy]-1,3-dimethylbenzene
CID 58759064
3-(4-bromo-2,6-dimethylphenoxy)-N-methylpropan-1-amine
CID 27047233
3-(4-bromo-2,6-dimethylphenoxy)-N,N-dimethylpropan-1-amine;oxalic acid
CID 2934516
3-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]propan-1-ol
CID 112620944
5-bromo-2-(ethoxymethoxy)-1,3-dimethylbenzene
CID 67625955
5-bromo-2-[2-[2-(4-methoxyphenoxy)ethoxy]ethoxy]-1,3-dimethylbenzene
CID 2282940
5-bromo-2-(3-ethoxypropoxy)-3-methylaniline
CID 79844337
5-bromo-2-(3-hydroxypropoxy)-3-methylbenzaldehyde
CID 112620620
5-bromo-1-(chloromethyl)-3-methyl-2-pentoxybenzene
CID 112621234
2-(4-bromo-2-chloro-6-methylphenoxy)ethanamine
CID 62599292
1-[5-bromo-3-methyl-2-(4-methylpentoxy)phenyl]propan-2-amine
CID 112621728
5-bromo-3-methyl-2-octoxybenzenesulfonyl chloride
CID 63495664

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2,6-dimethylphenoxy)propyl-dimethylazanium?
The IUPAC name of 3-(4-bromo-2,6-dimethylphenoxy)propyl-dimethylazanium (CID 2182043) is 3-(4-bromo-2,6-dimethylphenoxy)propyl-dimethylazanium.
What is the SMILES notation for 3-(4-bromo-2,6-dimethylphenoxy)propyl-dimethylazanium?
The canonical SMILES for 3-(4-bromo-2,6-dimethylphenoxy)propyl-dimethylazanium is Cc1cc(Br)cc(C)c1OCCC[NH+](C)C.
What is the InChIKey of 3-(4-bromo-2,6-dimethylphenoxy)propyl-dimethylazanium?
The InChIKey is VJJKBFGQOCVTRA-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H20BrNO/c1-10-8-12(14)9-11(2)13(10)16-7-5-6-15(3)4/h8-9H,5-7H2,1-4H3/p+1.
What are the key properties of 3-(4-bromo-2,6-dimethylphenoxy)propyl-dimethylazanium?
3-(4-bromo-2,6-dimethylphenoxy)propyl-dimethylazanium has a molecular weight of 287.22 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2,6-dimethylphenoxy)propyl-dimethylazanium is sourced from PubChem (CID 2182043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).