2-(5-bromo-2-methoxyphenyl)-2-(2,4-dimethylpiperazin-1-yl)acetonitrile

C15H20BrN3O — CID 112539989

IUPAC2-(5-bromo-2-methoxyphenyl)-2-(2,4-dimethylpiperazin-1-yl)acetonitrile
SMILESCOc1ccc(Br)cc1C(C#N)N1CCN(C)CC1C
InChIInChI=1S/C15H20BrN3O/c1-11-10-18(2)6-7-19(11)14(9-17)13-8-12(16)4-5-15(13)20-3/h4-5,8,11,14H,6-7,10H2,1-3H3
InChIKeyQAYNUFVTCGDIJT-UHFFFAOYSA-N
MW338.25 g/mol
LogP2.66
Rot. Bonds3

About 2-(5-bromo-2-methoxyphenyl)-2-(2,4-dimethylpiperazin-1-yl)acetonitrile

2-(5-bromo-2-methoxyphenyl)-2-(2,4-dimethylpiperazin-1-yl)acetonitrile (PubChem CID 112539989) has the molecular formula C15H20BrN3O and a molecular weight of 338.25 g/mol. Its IUPAC name is 2-(5-bromo-2-methoxyphenyl)-2-(2,4-dimethylpiperazin-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(5-bromo-2-methoxyphenyl)-2-(2,4-dimethylpiperazin-1-yl)acetonitrile
PubChem CID112539989
Molecular FormulaC15H20BrN3O
Molecular Weight338.25 g/mol
Exact Mass337.08
IUPAC Name2-(5-bromo-2-methoxyphenyl)-2-(2,4-dimethylpiperazin-1-yl)acetonitrile
SMILESCOc1ccc(Br)cc1C(C#N)N1CCN(C)CC1C
InChIInChI=1S/C15H20BrN3O/c1-11-10-18(2)6-7-19(11)14(9-17)13-8-12(16)4-5-15(13)20-3/h4-5,8,11,14H,6-7,10H2,1-3H3
InChIKeyQAYNUFVTCGDIJT-UHFFFAOYSA-N
XLogP2.66
TPSA39.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.25
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-chloro-4-hydroxyphenyl)-2-(2,4-dimethylpiperazin-1-yl)acetonitrile
CID 112540199
3-(5-bromo-2-methoxyphenyl)-3-hydroxy-2-methylpropanenitrile
CID 79129107
2-(2,5-dimethoxyphenyl)-2-(4-ethyl-3-methylpiperazin-1-yl)acetonitrile
CID 112539850
2-(4-ethyl-2-methylpiperazin-1-yl)-2-(3,4,5-trimethoxyphenyl)acetonitrile
CID 112539830
2-(2-chloro-3,4-dimethoxyphenyl)-2-(2,4-dimethylpiperazin-1-yl)ethanamine
CID 83979242
2-(2-ethyl-4-methylpiperazin-1-yl)-2-[3-methoxy-4-(2-methylpropoxy)phenyl]acetonitrile
CID 112540269
4-bromo-2-[(5-bromo-2-methoxyphenyl)-(4-bromophenyl)methyl]-1-methoxybenzene
CID 50999142
2-(2-chloro-3,4-dimethoxyphenyl)-2-(2,4-dimethylpiperazin-1-yl)acetic acid
CID 83979249
2,3-bis[2-methoxy-5-(4-methylpiperazin-1-yl)phenyl]butanedinitrile
CID 68944197
4-bromo-2-(1-bromo-3-cyclopentylpropyl)-1-methoxybenzene
CID 63435537
1-(4-bromophenyl)-2-(2,4-dimethylpiperazin-1-yl)propan-1-one
CID 114086942
2-(4-bromoanilino)-2-(5-bromo-2-methoxyphenyl)acetonitrile
CID 60988043

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-methoxyphenyl)-2-(2,4-dimethylpiperazin-1-yl)acetonitrile?
The IUPAC name of 2-(5-bromo-2-methoxyphenyl)-2-(2,4-dimethylpiperazin-1-yl)acetonitrile (CID 112539989) is 2-(5-bromo-2-methoxyphenyl)-2-(2,4-dimethylpiperazin-1-yl)acetonitrile.
What is the SMILES notation for 2-(5-bromo-2-methoxyphenyl)-2-(2,4-dimethylpiperazin-1-yl)acetonitrile?
The canonical SMILES for 2-(5-bromo-2-methoxyphenyl)-2-(2,4-dimethylpiperazin-1-yl)acetonitrile is COc1ccc(Br)cc1C(C#N)N1CCN(C)CC1C.
What is the InChIKey of 2-(5-bromo-2-methoxyphenyl)-2-(2,4-dimethylpiperazin-1-yl)acetonitrile?
The InChIKey is QAYNUFVTCGDIJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3O/c1-11-10-18(2)6-7-19(11)14(9-17)13-8-12(16)4-5-15(13)20-3/h4-5,8,11,14H,6-7,10H2,1-3H3.
What are the key properties of 2-(5-bromo-2-methoxyphenyl)-2-(2,4-dimethylpiperazin-1-yl)acetonitrile?
2-(5-bromo-2-methoxyphenyl)-2-(2,4-dimethylpiperazin-1-yl)acetonitrile has a molecular weight of 338.25 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-methoxyphenyl)-2-(2,4-dimethylpiperazin-1-yl)acetonitrile is sourced from PubChem (CID 112539989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).