2-[2-bromo-6-ethoxy-4-(ethylaminomethyl)phenoxy]acetonitrile

C13H17BrN2O2 — CID 60889105

IUPAC2-[2-bromo-6-ethoxy-4-(ethylaminomethyl)phenoxy]acetonitrile
SMILESCCNCc1cc(Br)c(OCC#N)c(OCC)c1
InChIInChI=1S/C13H17BrN2O2/c1-3-16-9-10-7-11(14)13(18-6-5-15)12(8-10)17-4-2/h7-8,16H,3-4,6,9H2,1-2H3
InChIKeyHOUYQALNPIBVEU-UHFFFAOYSA-N
MW313.20 g/mol
LogP2.86
Rot. Bonds7

About 2-[2-bromo-6-ethoxy-4-(ethylaminomethyl)phenoxy]acetonitrile

2-[2-bromo-6-ethoxy-4-(ethylaminomethyl)phenoxy]acetonitrile (PubChem CID 60889105) has the molecular formula C13H17BrN2O2 and a molecular weight of 313.20 g/mol. Its IUPAC name is 2-[2-bromo-6-ethoxy-4-(ethylaminomethyl)phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[2-bromo-6-ethoxy-4-(ethylaminomethyl)phenoxy]acetonitrile
PubChem CID60889105
Molecular FormulaC13H17BrN2O2
Molecular Weight313.20 g/mol
Exact Mass312.05
IUPAC Name2-[2-bromo-6-ethoxy-4-(ethylaminomethyl)phenoxy]acetonitrile
SMILESCCNCc1cc(Br)c(OCC#N)c(OCC)c1
InChIInChI=1S/C13H17BrN2O2/c1-3-16-9-10-7-11(14)13(18-6-5-15)12(8-10)17-4-2/h7-8,16H,3-4,6,9H2,1-2H3
InChIKeyHOUYQALNPIBVEU-UHFFFAOYSA-N
XLogP2.86
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.20
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-bromo-6-ethoxy-4-(ethylaminomethyl)phenoxy]-N,N-dimethylethanamine
CID 43626932
3-[2-bromo-6-ethoxy-4-(ethylaminomethyl)phenoxy]propane-1,2-diol
CID 82850862
N-[[3-bromo-5-ethoxy-4-(1,3-thiazol-4-ylmethoxy)phenyl]methyl]ethanamine
CID 60889284
N-[(3-bromo-4-but-2-ynoxy-5-ethoxyphenyl)methyl]-2-methoxyethanamine
CID 63062483
2-[2,6-dibromo-4-[(2-methoxyethylamino)methyl]phenoxy]acetonitrile
CID 107744697
5-[(3-bromo-4,5-diethoxyphenyl)methylamino]pentan-1-ol
CID 17211678
N-[(3-bromo-5-methoxy-4-propoxyphenyl)methyl]ethanamine
CID 29227219
N-[[3-bromo-5-methoxy-4-(methoxymethoxy)phenyl]methyl]ethanamine
CID 65365362
N-[(3-bromo-5-ethoxy-4-propoxyphenyl)methyl]butan-1-amine
CID 2217249
N-[[3-bromo-4-(2-bromoprop-2-enoxy)-5-ethoxyphenyl]methyl]propan-1-amine
CID 60889473
2-[[3-bromo-4-(cyanomethoxy)-5-ethoxyphenyl]methylideneamino]guanidine
CID 168592088
2-[2-ethoxy-6-(ethylaminomethyl)phenoxy]acetonitrile
CID 60882840

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-6-ethoxy-4-(ethylaminomethyl)phenoxy]acetonitrile?
The IUPAC name of 2-[2-bromo-6-ethoxy-4-(ethylaminomethyl)phenoxy]acetonitrile (CID 60889105) is 2-[2-bromo-6-ethoxy-4-(ethylaminomethyl)phenoxy]acetonitrile.
What is the SMILES notation for 2-[2-bromo-6-ethoxy-4-(ethylaminomethyl)phenoxy]acetonitrile?
The canonical SMILES for 2-[2-bromo-6-ethoxy-4-(ethylaminomethyl)phenoxy]acetonitrile is CCNCc1cc(Br)c(OCC#N)c(OCC)c1.
What is the InChIKey of 2-[2-bromo-6-ethoxy-4-(ethylaminomethyl)phenoxy]acetonitrile?
The InChIKey is HOUYQALNPIBVEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O2/c1-3-16-9-10-7-11(14)13(18-6-5-15)12(8-10)17-4-2/h7-8,16H,3-4,6,9H2,1-2H3.
What are the key properties of 2-[2-bromo-6-ethoxy-4-(ethylaminomethyl)phenoxy]acetonitrile?
2-[2-bromo-6-ethoxy-4-(ethylaminomethyl)phenoxy]acetonitrile has a molecular weight of 313.20 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-6-ethoxy-4-(ethylaminomethyl)phenoxy]acetonitrile is sourced from PubChem (CID 60889105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).