2-[4-bromo-2-[1-(ethylamino)ethyl]phenoxy]benzonitrile

C17H17BrN2O — CID 82955859

IUPAC2-[4-bromo-2-[1-(ethylamino)ethyl]phenoxy]benzonitrile
SMILESCCNC(C)c1cc(Br)ccc1Oc1ccccc1C#N
InChIInChI=1S/C17H17BrN2O/c1-3-20-12(2)15-10-14(18)8-9-17(15)21-16-7-5-4-6-13(16)11-19/h4-10,12,20H,3H2,1-2H3
InChIKeyYXUUATTZAALQSW-UHFFFAOYSA-N
MW345.24 g/mol
LogP4.78
Rot. Bonds5

About 2-[4-bromo-2-[1-(ethylamino)ethyl]phenoxy]benzonitrile

2-[4-bromo-2-[1-(ethylamino)ethyl]phenoxy]benzonitrile (PubChem CID 82955859) has the molecular formula C17H17BrN2O and a molecular weight of 345.24 g/mol. Its IUPAC name is 2-[4-bromo-2-[1-(ethylamino)ethyl]phenoxy]benzonitrile.

Molecular Properties

Compound Name2-[4-bromo-2-[1-(ethylamino)ethyl]phenoxy]benzonitrile
PubChem CID82955859
Molecular FormulaC17H17BrN2O
Molecular Weight345.24 g/mol
Exact Mass344.05
IUPAC Name2-[4-bromo-2-[1-(ethylamino)ethyl]phenoxy]benzonitrile
SMILESCCNC(C)c1cc(Br)ccc1Oc1ccccc1C#N
InChIInChI=1S/C17H17BrN2O/c1-3-20-12(2)15-10-14(18)8-9-17(15)21-16-7-5-4-6-13(16)11-19/h4-10,12,20H,3H2,1-2H3
InChIKeyYXUUATTZAALQSW-UHFFFAOYSA-N
XLogP4.78
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[1-(ethylamino)ethyl]-4-fluorophenoxy]benzonitrile
CID 43285237
1-[5-bromo-2-(2,5-difluorophenoxy)phenyl]-N-ethylethanamine
CID 82953582
1-[5-bromo-2-(2,4-dimethylphenoxy)phenyl]-N-ethylethanamine
CID 82956465
1-[2-(2-bromophenoxy)phenyl]-N-ethylethanamine
CID 43284836
1-[4-bromo-2-(2-methylsulfanylphenoxy)phenyl]-N-ethylethanamine
CID 82953588
1-[5-bromo-2-(4-methylpentan-2-yloxy)phenyl]-N-ethylethanamine
CID 82976432
1-[5-bromo-2-(2-propan-2-ylphenoxy)phenyl]-N-methylethanamine
CID 82956259
1-[5-bromo-2-(4-methylpentoxy)phenyl]-N-ethylethanamine
CID 82976012
1-[5-bromo-2-(cyclopentylmethoxy)phenyl]-N-ethylethanamine
CID 63500340
2-(2-cyanophenoxy)benzonitrile
CID 13435570
1-[4-bromo-2-(3-chloro-2-fluorophenoxy)phenyl]-N-ethylethanamine
CID 116689275
1-[5-bromo-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methoxy]phenyl]-N-ethylethanamine
CID 62392990

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-[1-(ethylamino)ethyl]phenoxy]benzonitrile?
The IUPAC name of 2-[4-bromo-2-[1-(ethylamino)ethyl]phenoxy]benzonitrile (CID 82955859) is 2-[4-bromo-2-[1-(ethylamino)ethyl]phenoxy]benzonitrile.
What is the SMILES notation for 2-[4-bromo-2-[1-(ethylamino)ethyl]phenoxy]benzonitrile?
The canonical SMILES for 2-[4-bromo-2-[1-(ethylamino)ethyl]phenoxy]benzonitrile is CCNC(C)c1cc(Br)ccc1Oc1ccccc1C#N.
What is the InChIKey of 2-[4-bromo-2-[1-(ethylamino)ethyl]phenoxy]benzonitrile?
The InChIKey is YXUUATTZAALQSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O/c1-3-20-12(2)15-10-14(18)8-9-17(15)21-16-7-5-4-6-13(16)11-19/h4-10,12,20H,3H2,1-2H3.
What are the key properties of 2-[4-bromo-2-[1-(ethylamino)ethyl]phenoxy]benzonitrile?
2-[4-bromo-2-[1-(ethylamino)ethyl]phenoxy]benzonitrile has a molecular weight of 345.24 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-[1-(ethylamino)ethyl]phenoxy]benzonitrile is sourced from PubChem (CID 82955859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).