2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl-[(2R)-butan-2-yl]azanium

C14H22BrClNO2+ — CID 2184823

IUPAC2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl-[(2R)-butan-2-yl]azanium
SMILESCC[C@@H](C)[NH2+]CCOCCOc1ccc(Cl)cc1Br
InChIInChI=1S/C14H21BrClNO2/c1-3-11(2)17-6-7-18-8-9-19-14-5-4-12(16)10-13(14)15/h4-5,10-11,17H,3,6-9H2,1-2H3/p+1/t11-/m1/s1
InChIKeyFHEMKPMORHQQQS-LLVKDONJSA-O
MW351.69 g/mol
LogP2.86
Rot. Bonds9

About 2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl-[(2R)-butan-2-yl]azanium

2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl-[(2R)-butan-2-yl]azanium (PubChem CID 2184823) has the molecular formula C14H22BrClNO2+ and a molecular weight of 351.69 g/mol. Its IUPAC name is 2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl-[(2R)-butan-2-yl]azanium.

Molecular Properties

Compound Name2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl-[(2R)-butan-2-yl]azanium
PubChem CID2184823
Molecular FormulaC14H22BrClNO2+
Molecular Weight351.69 g/mol
Exact Mass350.05
IUPAC Name2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl-[(2R)-butan-2-yl]azanium
SMILESCC[C@@H](C)[NH2+]CCOCCOc1ccc(Cl)cc1Br
InChIInChI=1S/C14H21BrClNO2/c1-3-11(2)17-6-7-18-8-9-19-14-5-4-12(16)10-13(14)15/h4-5,10-11,17H,3,6-9H2,1-2H3/p+1/t11-/m1/s1
InChIKeyFHEMKPMORHQQQS-LLVKDONJSA-O
XLogP2.86
TPSA35.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.69
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-bromo-2-chlorophenoxy)ethoxy]ethyl-[(2S)-butan-2-yl]azanium
CID 2181884
2-[2-(4-bromo-2-chlorophenoxy)ethoxy]ethyl-[(2R)-butan-2-yl]azanium
CID 2181886
2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl-dimethylazanium
CID 2184806
2-[2-(4-bromo-2-chlorophenoxy)ethoxy]ethyl-propan-2-ylazanium
CID 2297262
N-[2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl]butan-2-amine;oxalic acid
CID 2936079
1-(2-bromo-4-chlorophenoxy)butan-2-ol
CID 60880670
2-[2-(2-bromo-4-chlorophenoxy)ethoxy]propanimidamide
CID 114266444
2-(2-bromo-4-chlorophenoxy)ethyl-(3-methoxypropyl)azanium
CID 2300001
2-bromo-4-methoxy-1-[2-(3-methylbutoxy)ethoxy]benzene
CID 104707260
4-[2-(2-bromo-4-chlorophenoxy)ethoxy]aniline
CID 43365979
2-(2-bromo-4-chlorophenoxy)ethyl-prop-2-enylazanium
CID 2580880
N-[2-[2-(2,5-dichlorophenoxy)ethoxy]ethyl]butan-2-amine
CID 2935622

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl-[(2R)-butan-2-yl]azanium?
The IUPAC name of 2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl-[(2R)-butan-2-yl]azanium (CID 2184823) is 2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl-[(2R)-butan-2-yl]azanium.
What is the SMILES notation for 2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl-[(2R)-butan-2-yl]azanium?
The canonical SMILES for 2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl-[(2R)-butan-2-yl]azanium is CC[C@@H](C)[NH2+]CCOCCOc1ccc(Cl)cc1Br.
What is the InChIKey of 2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl-[(2R)-butan-2-yl]azanium?
The InChIKey is FHEMKPMORHQQQS-LLVKDONJSA-O. The full InChI is InChI=1S/C14H21BrClNO2/c1-3-11(2)17-6-7-18-8-9-19-14-5-4-12(16)10-13(14)15/h4-5,10-11,17H,3,6-9H2,1-2H3/p+1/t11-/m1/s1.
What are the key properties of 2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl-[(2R)-butan-2-yl]azanium?
2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl-[(2R)-butan-2-yl]azanium has a molecular weight of 351.69 g/mol, XLogP of 2.86, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl-[(2R)-butan-2-yl]azanium is sourced from PubChem (CID 2184823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).