2-[2-(4-bromophenoxy)ethyl-methylamino]benzonitrile

C16H15BrN2O — CID 78913371

IUPAC2-[2-(4-bromophenoxy)ethyl-methylamino]benzonitrile
SMILESCN(CCOc1ccc(Br)cc1)c1ccccc1C#N
InChIInChI=1S/C16H15BrN2O/c1-19(16-5-3-2-4-13(16)12-18)10-11-20-15-8-6-14(17)7-9-15/h2-9H,10-11H2,1H3
InChIKeyFZDSCWIQKKKKMC-UHFFFAOYSA-N
MW331.21 g/mol
LogP3.84
Rot. Bonds5

About 2-[2-(4-bromophenoxy)ethyl-methylamino]benzonitrile

2-[2-(4-bromophenoxy)ethyl-methylamino]benzonitrile (PubChem CID 78913371) has the molecular formula C16H15BrN2O and a molecular weight of 331.21 g/mol. Its IUPAC name is 2-[2-(4-bromophenoxy)ethyl-methylamino]benzonitrile.

Molecular Properties

Compound Name2-[2-(4-bromophenoxy)ethyl-methylamino]benzonitrile
PubChem CID78913371
Molecular FormulaC16H15BrN2O
Molecular Weight331.21 g/mol
Exact Mass330.04
IUPAC Name2-[2-(4-bromophenoxy)ethyl-methylamino]benzonitrile
SMILESCN(CCOc1ccc(Br)cc1)c1ccccc1C#N
InChIInChI=1S/C16H15BrN2O/c1-19(16-5-3-2-4-13(16)12-18)10-11-20-15-8-6-14(17)7-9-15/h2-9H,10-11H2,1H3
InChIKeyFZDSCWIQKKKKMC-UHFFFAOYSA-N
XLogP3.84
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(dimethylamino)ethyl-methylamino]benzonitrile
CID 55247342
2-[9-bromononyl(methyl)amino]benzonitrile
CID 105343840
2-[methyl(2-phenoxyethyl)amino]-5-nitrobenzonitrile
CID 9113148
2-[2-(4-bromophenoxy)ethyl-methylamino]-4,6-dimethylpyridine-3-carbonitrile
CID 112772594
2-[2-(4-methoxyphenoxy)ethyl-methylamino]pyridine-3-carbonitrile
CID 39772559
N-[2-(4-bromophenoxy)ethyl]-N,3-dimethylaniline
CID 63458172
5-fluoro-2-[2-(2-fluorophenoxy)ethyl-methylamino]benzonitrile
CID 133294688
2-(4-bromophenoxy)ethyl 2-(2-cyanophenoxy)acetate
CID 5157720
2-N-[2-(4-bromophenoxy)ethyl]-2-N-propylbenzene-1,2-diamine
CID 63230197
2-cyano-N-[2-(4-fluorophenoxy)ethyl]-N-methylbenzenesulfonamide
CID 26544727
4-[(2S)-3-[2-(4-bromophenoxy)ethyl-methylamino]-2-hydroxypropoxy]benzonitrile
CID 9166143
N-[2-(4-bromophenoxy)ethyl]-N-methylformamide
CID 64992570

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromophenoxy)ethyl-methylamino]benzonitrile?
The IUPAC name of 2-[2-(4-bromophenoxy)ethyl-methylamino]benzonitrile (CID 78913371) is 2-[2-(4-bromophenoxy)ethyl-methylamino]benzonitrile.
What is the SMILES notation for 2-[2-(4-bromophenoxy)ethyl-methylamino]benzonitrile?
The canonical SMILES for 2-[2-(4-bromophenoxy)ethyl-methylamino]benzonitrile is CN(CCOc1ccc(Br)cc1)c1ccccc1C#N.
What is the InChIKey of 2-[2-(4-bromophenoxy)ethyl-methylamino]benzonitrile?
The InChIKey is FZDSCWIQKKKKMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O/c1-19(16-5-3-2-4-13(16)12-18)10-11-20-15-8-6-14(17)7-9-15/h2-9H,10-11H2,1H3.
What are the key properties of 2-[2-(4-bromophenoxy)ethyl-methylamino]benzonitrile?
2-[2-(4-bromophenoxy)ethyl-methylamino]benzonitrile has a molecular weight of 331.21 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromophenoxy)ethyl-methylamino]benzonitrile is sourced from PubChem (CID 78913371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).