2-(2-bromo-4,6-dimethylphenoxy)ethyl-[(2R)-butan-2-yl]azanium

C14H23BrNO+ — CID 2181294

IUPAC2-(2-bromo-4,6-dimethylphenoxy)ethyl-[(2R)-butan-2-yl]azanium
SMILESCC[C@@H](C)[NH2+]CCOc1c(C)cc(C)cc1Br
InChIInChI=1S/C14H22BrNO/c1-5-12(4)16-6-7-17-14-11(3)8-10(2)9-13(14)15/h8-9,12,16H,5-7H2,1-4H3/p+1/t12-/m1/s1
InChIKeyOEGPLRGIOAKCIY-GFCCVEGCSA-O
MW301.25 g/mol
LogP2.81
Rot. Bonds6

About 2-(2-bromo-4,6-dimethylphenoxy)ethyl-[(2R)-butan-2-yl]azanium

2-(2-bromo-4,6-dimethylphenoxy)ethyl-[(2R)-butan-2-yl]azanium (PubChem CID 2181294) has the molecular formula C14H23BrNO+ and a molecular weight of 301.25 g/mol. Its IUPAC name is 2-(2-bromo-4,6-dimethylphenoxy)ethyl-[(2R)-butan-2-yl]azanium.

Molecular Properties

Compound Name2-(2-bromo-4,6-dimethylphenoxy)ethyl-[(2R)-butan-2-yl]azanium
PubChem CID2181294
Molecular FormulaC14H23BrNO+
Molecular Weight301.25 g/mol
Exact Mass300.10
IUPAC Name2-(2-bromo-4,6-dimethylphenoxy)ethyl-[(2R)-butan-2-yl]azanium
SMILESCC[C@@H](C)[NH2+]CCOc1c(C)cc(C)cc1Br
InChIInChI=1S/C14H22BrNO/c1-5-12(4)16-6-7-17-14-11(3)8-10(2)9-13(14)15/h8-9,12,16H,5-7H2,1-4H3/p+1/t12-/m1/s1
InChIKeyOEGPLRGIOAKCIY-GFCCVEGCSA-O
XLogP2.81
TPSA25.84 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.25
LogP ≤ 52.81
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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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4,6-dimethylphenoxy)ethyl-[(2R)-butan-2-yl]azanium?
The IUPAC name of 2-(2-bromo-4,6-dimethylphenoxy)ethyl-[(2R)-butan-2-yl]azanium (CID 2181294) is 2-(2-bromo-4,6-dimethylphenoxy)ethyl-[(2R)-butan-2-yl]azanium.
What is the SMILES notation for 2-(2-bromo-4,6-dimethylphenoxy)ethyl-[(2R)-butan-2-yl]azanium?
The canonical SMILES for 2-(2-bromo-4,6-dimethylphenoxy)ethyl-[(2R)-butan-2-yl]azanium is CC[C@@H](C)[NH2+]CCOc1c(C)cc(C)cc1Br.
What is the InChIKey of 2-(2-bromo-4,6-dimethylphenoxy)ethyl-[(2R)-butan-2-yl]azanium?
The InChIKey is OEGPLRGIOAKCIY-GFCCVEGCSA-O. The full InChI is InChI=1S/C14H22BrNO/c1-5-12(4)16-6-7-17-14-11(3)8-10(2)9-13(14)15/h8-9,12,16H,5-7H2,1-4H3/p+1/t12-/m1/s1.
What are the key properties of 2-(2-bromo-4,6-dimethylphenoxy)ethyl-[(2R)-butan-2-yl]azanium?
2-(2-bromo-4,6-dimethylphenoxy)ethyl-[(2R)-butan-2-yl]azanium has a molecular weight of 301.25 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4,6-dimethylphenoxy)ethyl-[(2R)-butan-2-yl]azanium is sourced from PubChem (CID 2181294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).