(2-bromo-4-ethoxy-5-methoxyphenyl)methyl-ethylazanium

C12H19BrNO2+ — CID 2215425

IUPAC(2-bromo-4-ethoxy-5-methoxyphenyl)methyl-ethylazanium
SMILESCC[NH2+]Cc1cc(OC)c(OCC)cc1Br
InChIInChI=1S/C12H18BrNO2/c1-4-14-8-9-6-11(15-3)12(16-5-2)7-10(9)13/h6-7,14H,4-5,8H2,1-3H3/p+1
InChIKeyDJWGBILGTIDSOU-UHFFFAOYSA-O
MW289.19 g/mol
LogP1.94
Rot. Bonds6

About (2-bromo-4-ethoxy-5-methoxyphenyl)methyl-ethylazanium

(2-bromo-4-ethoxy-5-methoxyphenyl)methyl-ethylazanium (PubChem CID 2215425) has the molecular formula C12H19BrNO2+ and a molecular weight of 289.19 g/mol. Its IUPAC name is (2-bromo-4-ethoxy-5-methoxyphenyl)methyl-ethylazanium.

Molecular Properties

Compound Name(2-bromo-4-ethoxy-5-methoxyphenyl)methyl-ethylazanium
PubChem CID2215425
Molecular FormulaC12H19BrNO2+
Molecular Weight289.19 g/mol
Exact Mass288.06
IUPAC Name(2-bromo-4-ethoxy-5-methoxyphenyl)methyl-ethylazanium
SMILESCC[NH2+]Cc1cc(OC)c(OCC)cc1Br
InChIInChI=1S/C12H18BrNO2/c1-4-14-8-9-6-11(15-3)12(16-5-2)7-10(9)13/h6-7,14H,4-5,8H2,1-3H3/p+1
InChIKeyDJWGBILGTIDSOU-UHFFFAOYSA-O
XLogP1.94
TPSA35.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.19
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2-bromo-5-ethoxy-4-methoxyphenyl)methanol
CID 893488
2-(2-bromo-4-ethoxy-5-methoxyphenyl)ethanamine
CID 170868746
1-bromo-4-ethoxy-2-fluoro-5-methoxybenzene
CID 69098703
(2-bromo-4,5-diethoxyphenyl)methyl-(3-morpholin-4-ium-4-ylpropyl)azanium
CID 2215032
N-[(2-bromo-4-ethoxy-5-methoxyphenyl)methyl]-2H-tetrazol-5-amine
CID 66543142
2-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylamino]ethanol
CID 66535713
N-[(2-bromo-5-ethoxy-4-methoxyphenyl)methyl]-1-(2-methoxyphenyl)methanamine
CID 66534133
4-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylamino]phenol
CID 66541244
1-[(2-bromo-4-ethoxy-5-methoxyphenyl)methyl]-2-phenylhydrazine
CID 169386040
N-[(2-bromo-5-ethoxy-4-methoxyphenyl)methyl]-N',N'-diethylethane-1,2-diamine
CID 66538298
N-[(2-bromo-4-ethoxy-5-methoxyphenyl)methyl]-1-pyridin-4-ylmethanamine
CID 66535683
1-[3-(2-bromo-5-ethoxy-4-methoxyphenyl)propyl]-4-methylpiperazine
CID 170863578

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-ethoxy-5-methoxyphenyl)methyl-ethylazanium?
The IUPAC name of (2-bromo-4-ethoxy-5-methoxyphenyl)methyl-ethylazanium (CID 2215425) is (2-bromo-4-ethoxy-5-methoxyphenyl)methyl-ethylazanium.
What is the SMILES notation for (2-bromo-4-ethoxy-5-methoxyphenyl)methyl-ethylazanium?
The canonical SMILES for (2-bromo-4-ethoxy-5-methoxyphenyl)methyl-ethylazanium is CC[NH2+]Cc1cc(OC)c(OCC)cc1Br.
What is the InChIKey of (2-bromo-4-ethoxy-5-methoxyphenyl)methyl-ethylazanium?
The InChIKey is DJWGBILGTIDSOU-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H18BrNO2/c1-4-14-8-9-6-11(15-3)12(16-5-2)7-10(9)13/h6-7,14H,4-5,8H2,1-3H3/p+1.
What are the key properties of (2-bromo-4-ethoxy-5-methoxyphenyl)methyl-ethylazanium?
(2-bromo-4-ethoxy-5-methoxyphenyl)methyl-ethylazanium has a molecular weight of 289.19 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-ethoxy-5-methoxyphenyl)methyl-ethylazanium is sourced from PubChem (CID 2215425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).