2-[1-(2-bromophenyl)-4,4-dimethylpiperidin-3-yl]acetonitrile

C15H19BrN2 — CID 117025663

IUPAC2-[1-(2-bromophenyl)-4,4-dimethylpiperidin-3-yl]acetonitrile
SMILESCC1(C)CCN(c2ccccc2Br)CC1CC#N
InChIInChI=1S/C15H19BrN2/c1-15(2)8-10-18(11-12(15)7-9-17)14-6-4-3-5-13(14)16/h3-6,12H,7-8,10-11H2,1-2H3
InChIKeyIJQOFKDIJWVKTJ-UHFFFAOYSA-N
MW307.23 g/mol
LogP4.22
Rot. Bonds2

About 2-[1-(2-bromophenyl)-4,4-dimethylpiperidin-3-yl]acetonitrile

2-[1-(2-bromophenyl)-4,4-dimethylpiperidin-3-yl]acetonitrile (PubChem CID 117025663) has the molecular formula C15H19BrN2 and a molecular weight of 307.23 g/mol. Its IUPAC name is 2-[1-(2-bromophenyl)-4,4-dimethylpiperidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-(2-bromophenyl)-4,4-dimethylpiperidin-3-yl]acetonitrile
PubChem CID117025663
Molecular FormulaC15H19BrN2
Molecular Weight307.23 g/mol
Exact Mass306.07
IUPAC Name2-[1-(2-bromophenyl)-4,4-dimethylpiperidin-3-yl]acetonitrile
SMILESCC1(C)CCN(c2ccccc2Br)CC1CC#N
InChIInChI=1S/C15H19BrN2/c1-15(2)8-10-18(11-12(15)7-9-17)14-6-4-3-5-13(14)16/h3-6,12H,7-8,10-11H2,1-2H3
InChIKeyIJQOFKDIJWVKTJ-UHFFFAOYSA-N
XLogP4.22
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.23
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-(2,5-dimethylphenyl)-4,4-dimethylpiperidin-3-yl]acetonitrile
CID 117025645
[4,4-dimethyl-1-(2-methylphenyl)piperidin-3-yl]methanol
CID 117025837
2-[1-(2-bromophenyl)-6,6-dimethyl-3-oxopiperazin-2-yl]acetonitrile
CID 84604824
4,4-dimethyl-1-(2-methylphenyl)piperidine-3-carbonitrile
CID 117025414
[4,4-dimethyl-1-(2-propan-2-ylphenyl)piperidin-3-yl]methanol
CID 117025849
2-[1-(2-bromophenyl)-3,3-dimethylpiperidin-4-yl]ethanol
CID 117024704
(4,4-dimethyl-1-phenylpiperidin-3-yl)methanamine
CID 117025761
1-(2-bromophenyl)-3,3-dimethylpiperidin-4-ol
CID 117024252
2-[4-(2-bromophenyl)-6,6-dimethyl-3-oxopiperazin-2-yl]acetonitrile
CID 84604807
2-[2,2-dimethyl-1-(2-propan-2-ylphenyl)pyrrolidin-3-yl]acetonitrile
CID 117017498
2-[1-(4-bromo-2-methylphenyl)-4,4-dimethylpiperidin-3-yl]ethanamine
CID 117025726
2-[1-(4-bromo-2-methylphenyl)-4,4-dimethylpiperidin-3-yl]ethanol
CID 117025606

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-bromophenyl)-4,4-dimethylpiperidin-3-yl]acetonitrile?
The IUPAC name of 2-[1-(2-bromophenyl)-4,4-dimethylpiperidin-3-yl]acetonitrile (CID 117025663) is 2-[1-(2-bromophenyl)-4,4-dimethylpiperidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[1-(2-bromophenyl)-4,4-dimethylpiperidin-3-yl]acetonitrile?
The canonical SMILES for 2-[1-(2-bromophenyl)-4,4-dimethylpiperidin-3-yl]acetonitrile is CC1(C)CCN(c2ccccc2Br)CC1CC#N.
What is the InChIKey of 2-[1-(2-bromophenyl)-4,4-dimethylpiperidin-3-yl]acetonitrile?
The InChIKey is IJQOFKDIJWVKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2/c1-15(2)8-10-18(11-12(15)7-9-17)14-6-4-3-5-13(14)16/h3-6,12H,7-8,10-11H2,1-2H3.
What are the key properties of 2-[1-(2-bromophenyl)-4,4-dimethylpiperidin-3-yl]acetonitrile?
2-[1-(2-bromophenyl)-4,4-dimethylpiperidin-3-yl]acetonitrile has a molecular weight of 307.23 g/mol, XLogP of 4.22, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-bromophenyl)-4,4-dimethylpiperidin-3-yl]acetonitrile is sourced from PubChem (CID 117025663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).