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

C12H17BrNO+ — CID 2300028

IUPAC2-(4-bromo-2-methylphenoxy)ethyl-prop-2-enylazanium
SMILESC=CC[NH2+]CCOc1ccc(Br)cc1C
InChIInChI=1S/C12H16BrNO/c1-3-6-14-7-8-15-12-5-4-11(13)9-10(12)2/h3-5,9,14H,1,6-8H2,2H3/p+1
InChIKeyKWOWXRYKKNGDOJ-UHFFFAOYSA-O
MW271.18 g/mol
LogP1.89
Rot. Bonds6

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

2-(4-bromo-2-methylphenoxy)ethyl-prop-2-enylazanium (PubChem CID 2300028) has the molecular formula C12H17BrNO+ and a molecular weight of 271.18 g/mol. Its IUPAC name is 2-(4-bromo-2-methylphenoxy)ethyl-prop-2-enylazanium.

Molecular Properties

Compound Name2-(4-bromo-2-methylphenoxy)ethyl-prop-2-enylazanium
PubChem CID2300028
Molecular FormulaC12H17BrNO+
Molecular Weight271.18 g/mol
Exact Mass270.05
IUPAC Name2-(4-bromo-2-methylphenoxy)ethyl-prop-2-enylazanium
SMILESC=CC[NH2+]CCOc1ccc(Br)cc1C
InChIInChI=1S/C12H16BrNO/c1-3-6-14-7-8-15-12-5-4-11(13)9-10(12)2/h3-5,9,14H,1,6-8H2,2H3/p+1
InChIKeyKWOWXRYKKNGDOJ-UHFFFAOYSA-O
XLogP1.89
TPSA25.84 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.18
LogP ≤ 51.89
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-prop-2-enylazanium
CID 2580880
4-(4-bromo-2-methylphenoxy)-N-prop-2-enylbutan-1-amine
CID 2298377
4-bromo-1-(2-bromoethoxy)-2-methylbenzene
CID 63216698
2-(4-bromo-2-methylphenoxy)-N,N-dimethylethanamine
CID 20679125
4-bromo-1-(6-chlorohexoxy)-2-methylbenzene
CID 63498941
4-bromo-2-methyl-1-(4-methylpentoxy)benzene
CID 83156668
2-[2-(4-bromo-2-methylphenoxy)ethoxy]aniline
CID 63216601
4-(4-bromo-2-methylphenoxy)-2,2-dimethylbutanenitrile
CID 65253546
3-(3-bromophenoxy)propyl-prop-2-enylazanium
CID 2299596
2-(3-methoxyphenoxy)ethyl-prop-2-enylazanium
CID 7285461
(5-bromo-2-propan-2-yloxyphenyl)methyl-prop-2-enylazanium
CID 7390206
5-(4-bromo-2-methylphenoxy)-2,2-dimethylpentanenitrile
CID 65255745

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-methylphenoxy)ethyl-prop-2-enylazanium?
The IUPAC name of 2-(4-bromo-2-methylphenoxy)ethyl-prop-2-enylazanium (CID 2300028) is 2-(4-bromo-2-methylphenoxy)ethyl-prop-2-enylazanium.
What is the SMILES notation for 2-(4-bromo-2-methylphenoxy)ethyl-prop-2-enylazanium?
The canonical SMILES for 2-(4-bromo-2-methylphenoxy)ethyl-prop-2-enylazanium is C=CC[NH2+]CCOc1ccc(Br)cc1C.
What is the InChIKey of 2-(4-bromo-2-methylphenoxy)ethyl-prop-2-enylazanium?
The InChIKey is KWOWXRYKKNGDOJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H16BrNO/c1-3-6-14-7-8-15-12-5-4-11(13)9-10(12)2/h3-5,9,14H,1,6-8H2,2H3/p+1.
What are the key properties of 2-(4-bromo-2-methylphenoxy)ethyl-prop-2-enylazanium?
2-(4-bromo-2-methylphenoxy)ethyl-prop-2-enylazanium has a molecular weight of 271.18 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-methylphenoxy)ethyl-prop-2-enylazanium is sourced from PubChem (CID 2300028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).