2-(4-bromo-2-chlorophenoxy)ethyl-tert-butylazanium

C12H18BrClNO+ — CID 2299633

IUPAC2-(4-bromo-2-chlorophenoxy)ethyl-tert-butylazanium
SMILESCC(C)(C)[NH2+]CCOc1ccc(Br)cc1Cl
InChIInChI=1S/C12H17BrClNO/c1-12(2,3)15-6-7-16-11-5-4-9(13)8-10(11)14/h4-5,8,15H,6-7H2,1-3H3/p+1
InChIKeyWEXKZXSITRPJJM-UHFFFAOYSA-O
MW307.64 g/mol
LogP2.84
Rot. Bonds4

About 2-(4-bromo-2-chlorophenoxy)ethyl-tert-butylazanium

2-(4-bromo-2-chlorophenoxy)ethyl-tert-butylazanium (PubChem CID 2299633) has the molecular formula C12H18BrClNO+ and a molecular weight of 307.64 g/mol. Its IUPAC name is 2-(4-bromo-2-chlorophenoxy)ethyl-tert-butylazanium.

Molecular Properties

Compound Name2-(4-bromo-2-chlorophenoxy)ethyl-tert-butylazanium
PubChem CID2299633
Molecular FormulaC12H18BrClNO+
Molecular Weight307.64 g/mol
Exact Mass306.03
IUPAC Name2-(4-bromo-2-chlorophenoxy)ethyl-tert-butylazanium
SMILESCC(C)(C)[NH2+]CCOc1ccc(Br)cc1Cl
InChIInChI=1S/C12H17BrClNO/c1-12(2,3)15-6-7-16-11-5-4-9(13)8-10(11)14/h4-5,8,15H,6-7H2,1-3H3/p+1
InChIKeyWEXKZXSITRPJJM-UHFFFAOYSA-O
XLogP2.84
TPSA25.84 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.64
LogP ≤ 52.84
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

2-(4-bromo-2-chlorophenoxy)ethyl-(3-methoxypropyl)azanium
CID 2580783
3-(4-bromo-2-chlorophenoxy)propyl-butylazanium
CID 2297484
2-(4-bromo-2-chlorophenoxy)ethanol
CID 23090761
5-(4-bromo-2-chlorophenoxy)-2,2-dimethylpentan-1-amine
CID 65255968
4-bromo-2-chloro-1-(2,2-dimethylbutoxy)benzene
CID 126752545
2-[2-(4-bromo-2-chlorophenoxy)ethoxy]ethyl-propan-2-ylazanium
CID 2297262
4-bromo-2-chloro-1-[(2-methylpropan-2-yl)oxy]benzene
CID 59637134
2-(4-bromo-2-chlorophenoxy)-N-ethylethanamine
CID 6459407
4-[3-(4-bromo-2-chlorophenoxy)propoxy]-3-methoxybenzaldehyde
CID 2283415
2-(4-bromo-2-chlorophenoxy)-N-tert-butylacetamide
CID 885602
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

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-chlorophenoxy)ethyl-tert-butylazanium?
The IUPAC name of 2-(4-bromo-2-chlorophenoxy)ethyl-tert-butylazanium (CID 2299633) is 2-(4-bromo-2-chlorophenoxy)ethyl-tert-butylazanium.
What is the SMILES notation for 2-(4-bromo-2-chlorophenoxy)ethyl-tert-butylazanium?
The canonical SMILES for 2-(4-bromo-2-chlorophenoxy)ethyl-tert-butylazanium is CC(C)(C)[NH2+]CCOc1ccc(Br)cc1Cl.
What is the InChIKey of 2-(4-bromo-2-chlorophenoxy)ethyl-tert-butylazanium?
The InChIKey is WEXKZXSITRPJJM-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H17BrClNO/c1-12(2,3)15-6-7-16-11-5-4-9(13)8-10(11)14/h4-5,8,15H,6-7H2,1-3H3/p+1.
What are the key properties of 2-(4-bromo-2-chlorophenoxy)ethyl-tert-butylazanium?
2-(4-bromo-2-chlorophenoxy)ethyl-tert-butylazanium has a molecular weight of 307.64 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-chlorophenoxy)ethyl-tert-butylazanium is sourced from PubChem (CID 2299633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).