[2-bromo-3-[4-(2-hydroxyethoxy)phenyl]buta-1,3-dienyl]-methylazanium

C13H17BrNO2+ — CID 163719185

IUPAC[2-bromo-3-[4-(2-hydroxyethoxy)phenyl]buta-1,3-dienyl]-methylazanium
SMILESC=C(C(Br)=C[NH2+]C)c1ccc(OCCO)cc1
InChIInChI=1S/C13H16BrNO2/c1-10(13(14)9-15-2)11-3-5-12(6-4-11)17-8-7-16/h3-6,9,15-16H,1,7-8H2,2H3/p+1
InChIKeyKQAKZISZSFHWIX-UHFFFAOYSA-O
MW299.19 g/mol
LogP1.50
Rot. Bonds6

About [2-bromo-3-[4-(2-hydroxyethoxy)phenyl]buta-1,3-dienyl]-methylazanium

[2-bromo-3-[4-(2-hydroxyethoxy)phenyl]buta-1,3-dienyl]-methylazanium (PubChem CID 163719185) has the molecular formula C13H17BrNO2+ and a molecular weight of 299.19 g/mol. Its IUPAC name is [2-bromo-3-[4-(2-hydroxyethoxy)phenyl]buta-1,3-dienyl]-methylazanium.

Molecular Properties

Compound Name[2-bromo-3-[4-(2-hydroxyethoxy)phenyl]buta-1,3-dienyl]-methylazanium
PubChem CID163719185
Molecular FormulaC13H17BrNO2+
Molecular Weight299.19 g/mol
Exact Mass298.04
IUPAC Name[2-bromo-3-[4-(2-hydroxyethoxy)phenyl]buta-1,3-dienyl]-methylazanium
SMILESC=C(C(Br)=C[NH2+]C)c1ccc(OCCO)cc1
InChIInChI=1S/C13H16BrNO2/c1-10(13(14)9-15-2)11-3-5-12(6-4-11)17-8-7-16/h3-6,9,15-16H,1,7-8H2,2H3/p+1
InChIKeyKQAKZISZSFHWIX-UHFFFAOYSA-O
XLogP1.50
TPSA46.07 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.19
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(1-bromo-2-methylprop-1-enyl)phenoxy]ethanol
CID 15122292
CID 162335780
CID 162335780
2-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-3-methylbut-3-en-1-one
CID 122419863
6-[4-(2-hydroxyethoxy)phenyl]-6-oxohexanal
CID 143935071
[4-(2-hydroxyethoxy)phenyl]-(4-methoxyphenyl)methanone
CID 66778395
2-(4-prop-1-enylphenoxy)ethanol
CID 54412247
2-[4-[2-[(4-propoxyphenyl)sulfanylmethyl]prop-2-enylsulfanyl]phenoxy]ethanol
CID 165010851
[(E)-2-bromo-3-imino-3-(4-methoxyphenyl)prop-1-enyl]-methylazanium
CID 144664984
1-[4-(2-hydroxyethoxy)phenyl]decan-1-one
CID 43833904
2-[4-[1-[4-(2-hydroxyethoxy)phenyl]ethyl]phenoxy]ethanol
CID 20544404
bis[[4-(2-hydroxyethoxy)phenyl]methyl]azanium
CID 102448547
2-(4-dimethylboranylphenoxy)ethanol
CID 58852404

Frequently Asked Questions

What is the IUPAC name of [2-bromo-3-[4-(2-hydroxyethoxy)phenyl]buta-1,3-dienyl]-methylazanium?
The IUPAC name of [2-bromo-3-[4-(2-hydroxyethoxy)phenyl]buta-1,3-dienyl]-methylazanium (CID 163719185) is [2-bromo-3-[4-(2-hydroxyethoxy)phenyl]buta-1,3-dienyl]-methylazanium.
What is the SMILES notation for [2-bromo-3-[4-(2-hydroxyethoxy)phenyl]buta-1,3-dienyl]-methylazanium?
The canonical SMILES for [2-bromo-3-[4-(2-hydroxyethoxy)phenyl]buta-1,3-dienyl]-methylazanium is C=C(C(Br)=C[NH2+]C)c1ccc(OCCO)cc1.
What is the InChIKey of [2-bromo-3-[4-(2-hydroxyethoxy)phenyl]buta-1,3-dienyl]-methylazanium?
The InChIKey is KQAKZISZSFHWIX-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H16BrNO2/c1-10(13(14)9-15-2)11-3-5-12(6-4-11)17-8-7-16/h3-6,9,15-16H,1,7-8H2,2H3/p+1.
What are the key properties of [2-bromo-3-[4-(2-hydroxyethoxy)phenyl]buta-1,3-dienyl]-methylazanium?
[2-bromo-3-[4-(2-hydroxyethoxy)phenyl]buta-1,3-dienyl]-methylazanium has a molecular weight of 299.19 g/mol, XLogP of 1.50, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-3-[4-(2-hydroxyethoxy)phenyl]buta-1,3-dienyl]-methylazanium is sourced from PubChem (CID 163719185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).