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

C16H22BrN3 — CID 84610854

IUPAC2-[4-(4-bromo-2-methylphenyl)-1,5,5-trimethylpiperazin-2-yl]acetonitrile
SMILESCc1cc(Br)ccc1N1CC(CC#N)N(C)CC1(C)C
InChIInChI=1S/C16H22BrN3/c1-12-9-13(17)5-6-15(12)20-10-14(7-8-18)19(4)11-16(20,2)3/h5-6,9,14H,7,10-11H2,1-4H3
InChIKeySPGNRPXWTIZTIK-UHFFFAOYSA-N
MW336.28 g/mol
LogP3.57
Rot. Bonds2

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

2-[4-(4-bromo-2-methylphenyl)-1,5,5-trimethylpiperazin-2-yl]acetonitrile (PubChem CID 84610854) has the molecular formula C16H22BrN3 and a molecular weight of 336.28 g/mol. Its IUPAC name is 2-[4-(4-bromo-2-methylphenyl)-1,5,5-trimethylpiperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(4-bromo-2-methylphenyl)-1,5,5-trimethylpiperazin-2-yl]acetonitrile
PubChem CID84610854
Molecular FormulaC16H22BrN3
Molecular Weight336.28 g/mol
Exact Mass335.10
IUPAC Name2-[4-(4-bromo-2-methylphenyl)-1,5,5-trimethylpiperazin-2-yl]acetonitrile
SMILESCc1cc(Br)ccc1N1CC(CC#N)N(C)CC1(C)C
InChIInChI=1S/C16H22BrN3/c1-12-9-13(17)5-6-15(12)20-10-14(7-8-18)19(4)11-16(20,2)3/h5-6,9,14H,7,10-11H2,1-4H3
InChIKeySPGNRPXWTIZTIK-UHFFFAOYSA-N
XLogP3.57
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.28
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(4-bromo-2-methylphenyl)-1,5,5-trimethylpiperazin-2-yl]methanol
CID 84608205
2-[1-(4-bromo-2-methylphenyl)-5,5-dimethylpiperazin-2-yl]acetonitrile
CID 84605092
[1-(4-bromo-2-methylphenyl)-5,5-dimethylpyrrolidin-3-yl]methanol
CID 117018900
1-(4-bromo-2-methylphenyl)-2,2-dimethylpiperidine-4-carbonitrile
CID 117020305
2-[4-(4-bromo-2-methylphenyl)-6-methyl-1,4-diazepan-2-yl]acetonitrile
CID 84605138
2-[4-(4-bromo-2-methylphenyl)-5-methyl-1,4-diazepan-2-yl]acetonitrile
CID 84605118
2-[4-(3-bromophenyl)-1,5,5-trimethylpiperazin-2-yl]ethanamine
CID 84607204
2-(6-bromo-4-methyl-2,3-dihydro-1,4-benzothiazin-3-yl)acetonitrile
CID 84643180
2-[1-(4-bromo-2-methylphenyl)-3-oxo-1,4-diazepan-2-yl]acetonitrile
CID 84604852
2-[4-(3-bromophenyl)-1,6-dimethyl-1,4-diazepan-2-yl]acetonitrile
CID 84605142
2-[4-(2-bromophenyl)-1,5,5-trimethylpiperazin-2-yl]ethanamine
CID 84607203
1-(4-chloro-2-methylphenyl)-5,5-dimethylpyrrolidine-3-carbonitrile
CID 117018322

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-bromo-2-methylphenyl)-1,5,5-trimethylpiperazin-2-yl]acetonitrile?
The IUPAC name of 2-[4-(4-bromo-2-methylphenyl)-1,5,5-trimethylpiperazin-2-yl]acetonitrile (CID 84610854) is 2-[4-(4-bromo-2-methylphenyl)-1,5,5-trimethylpiperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[4-(4-bromo-2-methylphenyl)-1,5,5-trimethylpiperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[4-(4-bromo-2-methylphenyl)-1,5,5-trimethylpiperazin-2-yl]acetonitrile is Cc1cc(Br)ccc1N1CC(CC#N)N(C)CC1(C)C.
What is the InChIKey of 2-[4-(4-bromo-2-methylphenyl)-1,5,5-trimethylpiperazin-2-yl]acetonitrile?
The InChIKey is SPGNRPXWTIZTIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3/c1-12-9-13(17)5-6-15(12)20-10-14(7-8-18)19(4)11-16(20,2)3/h5-6,9,14H,7,10-11H2,1-4H3.
What are the key properties of 2-[4-(4-bromo-2-methylphenyl)-1,5,5-trimethylpiperazin-2-yl]acetonitrile?
2-[4-(4-bromo-2-methylphenyl)-1,5,5-trimethylpiperazin-2-yl]acetonitrile has a molecular weight of 336.28 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-bromo-2-methylphenyl)-1,5,5-trimethylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 84610854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).