2-[1-(4-bromo-2-methylphenyl)-5,5-dimethylpiperazin-2-yl]acetonitrile

C15H20BrN3 — CID 84605092

IUPAC2-[1-(4-bromo-2-methylphenyl)-5,5-dimethylpiperazin-2-yl]acetonitrile
SMILESCc1cc(Br)ccc1N1CC(C)(C)NCC1CC#N
InChIInChI=1S/C15H20BrN3/c1-11-8-12(16)4-5-14(11)19-10-15(2,3)18-9-13(19)6-7-17/h4-5,8,13,18H,6,9-10H2,1-3H3
InChIKeyHSLFWHIUOHCVAM-UHFFFAOYSA-N
MW322.25 g/mol
LogP3.23
Rot. Bonds2

About 2-[1-(4-bromo-2-methylphenyl)-5,5-dimethylpiperazin-2-yl]acetonitrile

2-[1-(4-bromo-2-methylphenyl)-5,5-dimethylpiperazin-2-yl]acetonitrile (PubChem CID 84605092) has the molecular formula C15H20BrN3 and a molecular weight of 322.25 g/mol. Its IUPAC name is 2-[1-(4-bromo-2-methylphenyl)-5,5-dimethylpiperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-(4-bromo-2-methylphenyl)-5,5-dimethylpiperazin-2-yl]acetonitrile
PubChem CID84605092
Molecular FormulaC15H20BrN3
Molecular Weight322.25 g/mol
Exact Mass321.08
IUPAC Name2-[1-(4-bromo-2-methylphenyl)-5,5-dimethylpiperazin-2-yl]acetonitrile
SMILESCc1cc(Br)ccc1N1CC(C)(C)NCC1CC#N
InChIInChI=1S/C15H20BrN3/c1-11-8-12(16)4-5-14(11)19-10-15(2,3)18-9-13(19)6-7-17/h4-5,8,13,18H,6,9-10H2,1-3H3
InChIKeyHSLFWHIUOHCVAM-UHFFFAOYSA-N
XLogP3.23
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.25
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(4-bromo-2-methylphenyl)-1,5,5-trimethylpiperazin-2-yl]acetonitrile
CID 84610854
2-[4-(4-bromo-2-methylphenyl)-5-methyl-1,4-diazepan-2-yl]acetonitrile
CID 84605118
1-(5-bromo-4-fluoro-2-methylphenyl)-2-ethyl-5,5-dimethylpiperazine
CID 107594261
2-[1-(4-bromo-2-methylphenyl)-3-oxo-1,4-diazepan-2-yl]acetonitrile
CID 84604852
2-[4-(4-bromo-2-methylphenyl)-6-methyl-1,4-diazepan-2-yl]acetonitrile
CID 84605138
1-(2,4-dibromophenyl)-5,5-dimethyl-2-propan-2-ylpiperazine
CID 64946247
1-(5-bromo-2-methylphenyl)-2,5-diethyl-5-methylpiperazine
CID 64934365
4-(4-bromo-2-methylphenyl)-2,2,6,6-tetramethyl-1,4-diazepan-5-one
CID 117023634
1-(2,4-dimethylphenyl)-5,5-dimethyl-2-propan-2-ylpiperazine
CID 64930665
1-(4-bromo-2-methylphenyl)-3-cyclopropyl-3-methylpiperazine
CID 64924297
1-(4-bromo-2-methylphenyl)piperidine-4-carbonitrile
CID 117003373
1-(2-bromo-5-methylphenyl)-2,5,5-trimethylpiperazine
CID 82759229

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-bromo-2-methylphenyl)-5,5-dimethylpiperazin-2-yl]acetonitrile?
The IUPAC name of 2-[1-(4-bromo-2-methylphenyl)-5,5-dimethylpiperazin-2-yl]acetonitrile (CID 84605092) is 2-[1-(4-bromo-2-methylphenyl)-5,5-dimethylpiperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[1-(4-bromo-2-methylphenyl)-5,5-dimethylpiperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[1-(4-bromo-2-methylphenyl)-5,5-dimethylpiperazin-2-yl]acetonitrile is Cc1cc(Br)ccc1N1CC(C)(C)NCC1CC#N.
What is the InChIKey of 2-[1-(4-bromo-2-methylphenyl)-5,5-dimethylpiperazin-2-yl]acetonitrile?
The InChIKey is HSLFWHIUOHCVAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3/c1-11-8-12(16)4-5-14(11)19-10-15(2,3)18-9-13(19)6-7-17/h4-5,8,13,18H,6,9-10H2,1-3H3.
What are the key properties of 2-[1-(4-bromo-2-methylphenyl)-5,5-dimethylpiperazin-2-yl]acetonitrile?
2-[1-(4-bromo-2-methylphenyl)-5,5-dimethylpiperazin-2-yl]acetonitrile has a molecular weight of 322.25 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-bromo-2-methylphenyl)-5,5-dimethylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 84605092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).