2-(2-bromo-4-chlorophenoxy)ethyl-prop-2-enylazanium

C11H14BrClNO+ — CID 2580880

IUPAC2-(2-bromo-4-chlorophenoxy)ethyl-prop-2-enylazanium
SMILESC=CC[NH2+]CCOc1ccc(Cl)cc1Br
InChIInChI=1S/C11H13BrClNO/c1-2-5-14-6-7-15-11-4-3-9(13)8-10(11)12/h2-4,8,14H,1,5-7H2/p+1
InChIKeyATPOCMRTRLPDLV-UHFFFAOYSA-O
MW291.60 g/mol
LogP2.23
Rot. Bonds6

About 2-(2-bromo-4-chlorophenoxy)ethyl-prop-2-enylazanium

2-(2-bromo-4-chlorophenoxy)ethyl-prop-2-enylazanium (PubChem CID 2580880) has the molecular formula C11H14BrClNO+ and a molecular weight of 291.60 g/mol. Its IUPAC name is 2-(2-bromo-4-chlorophenoxy)ethyl-prop-2-enylazanium.

Molecular Properties

Compound Name2-(2-bromo-4-chlorophenoxy)ethyl-prop-2-enylazanium
PubChem CID2580880
Molecular FormulaC11H14BrClNO+
Molecular Weight291.60 g/mol
Exact Mass289.99
IUPAC Name2-(2-bromo-4-chlorophenoxy)ethyl-prop-2-enylazanium
SMILESC=CC[NH2+]CCOc1ccc(Cl)cc1Br
InChIInChI=1S/C11H13BrClNO/c1-2-5-14-6-7-15-11-4-3-9(13)8-10(11)12/h2-4,8,14H,1,5-7H2/p+1
InChIKeyATPOCMRTRLPDLV-UHFFFAOYSA-O
XLogP2.23
TPSA25.84 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.60
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(2-bromo-4-chlorophenoxy)ethyl-(3-methoxypropyl)azanium
CID 2300001
2-(4-bromo-2-methylphenoxy)ethyl-prop-2-enylazanium
CID 2300028
3-(2-bromo-4-chlorophenoxy)-N-prop-2-enylpropan-1-amine;oxalic acid
CID 2924165
6-(2-bromo-4-chlorophenoxy)hexan-1-ol
CID 103801828
2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl-[(2R)-butan-2-yl]azanium
CID 2184823
4-[2-(2-bromo-4-chlorophenoxy)ethoxy]aniline
CID 43365979
2-[3-(2-bromo-4-chlorophenoxy)propoxy]aniline
CID 43365975
2-bromo-4-chloro-1-methoxybenzene
CID 140982994
1-[2-(2-bromo-4-chlorophenoxy)ethyl]piperazine-1,4-diium
CID 7439832
2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl-dimethylazanium
CID 2184806
3-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]propane-1,2-diol
CID 79682748
1-[2-(2-bromo-4-chlorophenoxy)ethyl]piperidine
CID 803399

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-chlorophenoxy)ethyl-prop-2-enylazanium?
The IUPAC name of 2-(2-bromo-4-chlorophenoxy)ethyl-prop-2-enylazanium (CID 2580880) is 2-(2-bromo-4-chlorophenoxy)ethyl-prop-2-enylazanium.
What is the SMILES notation for 2-(2-bromo-4-chlorophenoxy)ethyl-prop-2-enylazanium?
The canonical SMILES for 2-(2-bromo-4-chlorophenoxy)ethyl-prop-2-enylazanium is C=CC[NH2+]CCOc1ccc(Cl)cc1Br.
What is the InChIKey of 2-(2-bromo-4-chlorophenoxy)ethyl-prop-2-enylazanium?
The InChIKey is ATPOCMRTRLPDLV-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H13BrClNO/c1-2-5-14-6-7-15-11-4-3-9(13)8-10(11)12/h2-4,8,14H,1,5-7H2/p+1.
What are the key properties of 2-(2-bromo-4-chlorophenoxy)ethyl-prop-2-enylazanium?
2-(2-bromo-4-chlorophenoxy)ethyl-prop-2-enylazanium has a molecular weight of 291.60 g/mol, XLogP of 2.23, 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-chlorophenoxy)ethyl-prop-2-enylazanium is sourced from PubChem (CID 2580880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).