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

C14H22BrClNO2+ — CID 2181884

IUPAC2-[2-(4-bromo-2-chlorophenoxy)ethoxy]ethyl-[(2S)-butan-2-yl]azanium
SMILESCC[C@H](C)[NH2+]CCOCCOc1ccc(Br)cc1Cl
InChIInChI=1S/C14H21BrClNO2/c1-3-11(2)17-6-7-18-8-9-19-14-5-4-12(15)10-13(14)16/h4-5,10-11,17H,3,6-9H2,1-2H3/p+1/t11-/m0/s1
InChIKeyULZDVZIPOGMKHQ-NSHDSACASA-O
MW351.69 g/mol
LogP2.86
Rot. Bonds9

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

2-[2-(4-bromo-2-chlorophenoxy)ethoxy]ethyl-[(2S)-butan-2-yl]azanium (PubChem CID 2181884) has the molecular formula C14H22BrClNO2+ and a molecular weight of 351.69 g/mol. Its IUPAC name is 2-[2-(4-bromo-2-chlorophenoxy)ethoxy]ethyl-[(2S)-butan-2-yl]azanium.

Molecular Properties

Compound Name2-[2-(4-bromo-2-chlorophenoxy)ethoxy]ethyl-[(2S)-butan-2-yl]azanium
PubChem CID2181884
Molecular FormulaC14H22BrClNO2+
Molecular Weight351.69 g/mol
Exact Mass350.05
IUPAC Name2-[2-(4-bromo-2-chlorophenoxy)ethoxy]ethyl-[(2S)-butan-2-yl]azanium
SMILESCC[C@H](C)[NH2+]CCOCCOc1ccc(Br)cc1Cl
InChIInChI=1S/C14H21BrClNO2/c1-3-11(2)17-6-7-18-8-9-19-14-5-4-12(15)10-13(14)16/h4-5,10-11,17H,3,6-9H2,1-2H3/p+1/t11-/m0/s1
InChIKeyULZDVZIPOGMKHQ-NSHDSACASA-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-[(2R)-butan-2-yl]azanium
CID 2181886
2-[2-(4-bromo-2-chlorophenoxy)ethoxy]ethyl-propan-2-ylazanium
CID 2297262
2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl-[(2R)-butan-2-yl]azanium
CID 2184823
3-(4-bromo-2-chlorophenoxy)propyl-butylazanium
CID 2297484
(2R)-N-[3-(4-bromo-2-chlorophenoxy)propyl]butan-2-amine
CID 2181982
N-[3-(4-bromo-2-chlorophenoxy)propyl]butan-2-amine
CID 2934466
2-(4-bromo-2-chlorophenoxy)ethanol
CID 23090761
2-(4-bromo-2-chlorophenoxy)ethyl-tert-butylazanium
CID 2299633
4-bromo-1-chloro-2-(2-propoxyethoxy)benzene
CID 106452990
4-bromo-2-chloro-1-(2-phenylmethoxyethoxy)benzene
CID 22503230
1-(4-bromo-2-chlorophenoxy)butan-2-ol
CID 60878201
2-(4-bromo-2-chlorophenoxy)-N-ethylethanamine
CID 6459407

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromo-2-chlorophenoxy)ethoxy]ethyl-[(2S)-butan-2-yl]azanium?
The IUPAC name of 2-[2-(4-bromo-2-chlorophenoxy)ethoxy]ethyl-[(2S)-butan-2-yl]azanium (CID 2181884) is 2-[2-(4-bromo-2-chlorophenoxy)ethoxy]ethyl-[(2S)-butan-2-yl]azanium.
What is the SMILES notation for 2-[2-(4-bromo-2-chlorophenoxy)ethoxy]ethyl-[(2S)-butan-2-yl]azanium?
The canonical SMILES for 2-[2-(4-bromo-2-chlorophenoxy)ethoxy]ethyl-[(2S)-butan-2-yl]azanium is CC[C@H](C)[NH2+]CCOCCOc1ccc(Br)cc1Cl.
What is the InChIKey of 2-[2-(4-bromo-2-chlorophenoxy)ethoxy]ethyl-[(2S)-butan-2-yl]azanium?
The InChIKey is ULZDVZIPOGMKHQ-NSHDSACASA-O. The full InChI is InChI=1S/C14H21BrClNO2/c1-3-11(2)17-6-7-18-8-9-19-14-5-4-12(15)10-13(14)16/h4-5,10-11,17H,3,6-9H2,1-2H3/p+1/t11-/m0/s1.
What are the key properties of 2-[2-(4-bromo-2-chlorophenoxy)ethoxy]ethyl-[(2S)-butan-2-yl]azanium?
2-[2-(4-bromo-2-chlorophenoxy)ethoxy]ethyl-[(2S)-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-(4-bromo-2-chlorophenoxy)ethoxy]ethyl-[(2S)-butan-2-yl]azanium is sourced from PubChem (CID 2181884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).