2-(3-bromo-4-hydroxyphenyl)-2-(2-ethyl-4-methylpiperazin-1-yl)acetonitrile

C15H20BrN3O — CID 112540218

IUPAC2-(3-bromo-4-hydroxyphenyl)-2-(2-ethyl-4-methylpiperazin-1-yl)acetonitrile
SMILESCCC1CN(C)CCN1C(C#N)c1ccc(O)c(Br)c1
InChIInChI=1S/C15H20BrN3O/c1-3-12-10-18(2)6-7-19(12)14(9-17)11-4-5-15(20)13(16)8-11/h4-5,8,12,14,20H,3,6-7,10H2,1-2H3
InChIKeyJEDMBZSOLKABCK-UHFFFAOYSA-N
MW338.25 g/mol
LogP2.75
Rot. Bonds3

About 2-(3-bromo-4-hydroxyphenyl)-2-(2-ethyl-4-methylpiperazin-1-yl)acetonitrile

2-(3-bromo-4-hydroxyphenyl)-2-(2-ethyl-4-methylpiperazin-1-yl)acetonitrile (PubChem CID 112540218) has the molecular formula C15H20BrN3O and a molecular weight of 338.25 g/mol. Its IUPAC name is 2-(3-bromo-4-hydroxyphenyl)-2-(2-ethyl-4-methylpiperazin-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(3-bromo-4-hydroxyphenyl)-2-(2-ethyl-4-methylpiperazin-1-yl)acetonitrile
PubChem CID112540218
Molecular FormulaC15H20BrN3O
Molecular Weight338.25 g/mol
Exact Mass337.08
IUPAC Name2-(3-bromo-4-hydroxyphenyl)-2-(2-ethyl-4-methylpiperazin-1-yl)acetonitrile
SMILESCCC1CN(C)CCN1C(C#N)c1ccc(O)c(Br)c1
InChIInChI=1S/C15H20BrN3O/c1-3-12-10-18(2)6-7-19(12)14(9-17)11-4-5-15(20)13(16)8-11/h4-5,8,12,14,20H,3,6-7,10H2,1-2H3
InChIKeyJEDMBZSOLKABCK-UHFFFAOYSA-N
XLogP2.75
TPSA50.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.25
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-ethoxy-4-hydroxyphenyl)-2-(2-ethyl-4-methylpiperazin-1-yl)acetonitrile
CID 112539610
2-(3-bromo-4-hydroxyphenyl)-2-(3-ethyl-4-methylpiperazin-1-yl)acetonitrile
CID 112540212
2-(3,4-dichlorophenyl)-2-(2-ethyl-4-methylpiperazin-1-yl)acetonitrile
CID 112539707
2-(3-bromo-4-hydroxyphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile
CID 112540214
2-(2-ethyl-4-methylpiperazin-1-yl)-2-[3-methoxy-4-(2-methylpropoxy)phenyl]acetonitrile
CID 112540269
2-(3-chloro-4-hydroxyphenyl)-2-(2,4-dimethylpiperazin-1-yl)acetonitrile
CID 112540199
3-(3-bromo-4-hydroxyphenyl)-2,3-dihydroxypropanenitrile
CID 171871320
2-(2,4-diethylpiperazin-1-yl)-2-(3-methylthiophen-2-yl)acetonitrile
CID 112540085
2-(3-chloro-4-ethoxyphenyl)-2-(3-ethyl-4-methylpiperazin-1-yl)acetonitrile
CID 112540347
2-(3-hydroxy-4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile
CID 65419662
ethane;2-ethyl-1-heptan-4-yl-4-methylpiperazine
CID 143280877
4-[(1R)-1-aminobutyl]-2-bromophenol;hydrochloride
CID 171204277

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-hydroxyphenyl)-2-(2-ethyl-4-methylpiperazin-1-yl)acetonitrile?
The IUPAC name of 2-(3-bromo-4-hydroxyphenyl)-2-(2-ethyl-4-methylpiperazin-1-yl)acetonitrile (CID 112540218) is 2-(3-bromo-4-hydroxyphenyl)-2-(2-ethyl-4-methylpiperazin-1-yl)acetonitrile.
What is the SMILES notation for 2-(3-bromo-4-hydroxyphenyl)-2-(2-ethyl-4-methylpiperazin-1-yl)acetonitrile?
The canonical SMILES for 2-(3-bromo-4-hydroxyphenyl)-2-(2-ethyl-4-methylpiperazin-1-yl)acetonitrile is CCC1CN(C)CCN1C(C#N)c1ccc(O)c(Br)c1.
What is the InChIKey of 2-(3-bromo-4-hydroxyphenyl)-2-(2-ethyl-4-methylpiperazin-1-yl)acetonitrile?
The InChIKey is JEDMBZSOLKABCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3O/c1-3-12-10-18(2)6-7-19(12)14(9-17)11-4-5-15(20)13(16)8-11/h4-5,8,12,14,20H,3,6-7,10H2,1-2H3.
What are the key properties of 2-(3-bromo-4-hydroxyphenyl)-2-(2-ethyl-4-methylpiperazin-1-yl)acetonitrile?
2-(3-bromo-4-hydroxyphenyl)-2-(2-ethyl-4-methylpiperazin-1-yl)acetonitrile has a molecular weight of 338.25 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-hydroxyphenyl)-2-(2-ethyl-4-methylpiperazin-1-yl)acetonitrile is sourced from PubChem (CID 112540218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).