2-[1-(3-bromo-4-methylphenyl)-6,6-dimethylpiperidin-3-yl]acetonitrile

C16H21BrN2 — CID 117021410

IUPAC2-[1-(3-bromo-4-methylphenyl)-6,6-dimethylpiperidin-3-yl]acetonitrile
SMILESCc1ccc(N2CC(CC#N)CCC2(C)C)cc1Br
InChIInChI=1S/C16H21BrN2/c1-12-4-5-14(10-15(12)17)19-11-13(7-9-18)6-8-16(19,2)3/h4-5,10,13H,6-8,11H2,1-3H3
InChIKeyHALAKEXYFZTDQS-UHFFFAOYSA-N
MW321.26 g/mol
LogP4.67
Rot. Bonds2

About 2-[1-(3-bromo-4-methylphenyl)-6,6-dimethylpiperidin-3-yl]acetonitrile

2-[1-(3-bromo-4-methylphenyl)-6,6-dimethylpiperidin-3-yl]acetonitrile (PubChem CID 117021410) has the molecular formula C16H21BrN2 and a molecular weight of 321.26 g/mol. Its IUPAC name is 2-[1-(3-bromo-4-methylphenyl)-6,6-dimethylpiperidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-(3-bromo-4-methylphenyl)-6,6-dimethylpiperidin-3-yl]acetonitrile
PubChem CID117021410
Molecular FormulaC16H21BrN2
Molecular Weight321.26 g/mol
Exact Mass320.09
IUPAC Name2-[1-(3-bromo-4-methylphenyl)-6,6-dimethylpiperidin-3-yl]acetonitrile
SMILESCc1ccc(N2CC(CC#N)CCC2(C)C)cc1Br
InChIInChI=1S/C16H21BrN2/c1-12-4-5-14(10-15(12)17)19-11-13(7-9-18)6-8-16(19,2)3/h4-5,10,13H,6-8,11H2,1-3H3
InChIKeyHALAKEXYFZTDQS-UHFFFAOYSA-N
XLogP4.67
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.26
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-bromo-4-methylphenyl)-N,6,6-trimethylpiperidin-3-amine
CID 117021116
2-[4-(4-bromo-3-methylphenyl)-5,5-dimethyl-1,4-diazepan-2-yl]acetonitrile
CID 84610879
2-[5,5-dimethyl-1-(3-methylphenyl)pyrrolidin-3-yl]acetonitrile
CID 117018606
2-[5-(cyanomethyl)-2,2-dimethylpiperidin-1-yl]benzonitrile
CID 117021420
1-(4-bromo-3-methylphenyl)-6,6-dimethylpiperidin-3-ol
CID 117020892
2-[1-(4-chlorophenyl)-5,5-dimethylpyrrolidin-3-yl]acetonitrile
CID 117018624
[6,6-dimethyl-1-(3-methylphenyl)piperidin-3-yl]methanamine
CID 117021515
2-[1-(3-bromo-4-methylphenyl)-5-methyl-3-oxopiperazin-2-yl]acetonitrile
CID 84604826
2-[1-(3-bromo-4-methylphenyl)-5,5-dimethyl-3-oxopiperazin-2-yl]acetonitrile
CID 84610671
2-[4-(4-bromophenyl)-5,5-dimethyl-1,4-diazepan-2-yl]acetonitrile
CID 84605130
2-[1-(3-bromo-4-methylphenyl)-4,5-dimethyl-3-oxopiperazin-2-yl]acetonitrile
CID 84610682
2-[1-(3-bromo-4-methylphenyl)-4,6-dimethyl-3-oxopiperazin-2-yl]acetonitrile
CID 84610675

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-bromo-4-methylphenyl)-6,6-dimethylpiperidin-3-yl]acetonitrile?
The IUPAC name of 2-[1-(3-bromo-4-methylphenyl)-6,6-dimethylpiperidin-3-yl]acetonitrile (CID 117021410) is 2-[1-(3-bromo-4-methylphenyl)-6,6-dimethylpiperidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[1-(3-bromo-4-methylphenyl)-6,6-dimethylpiperidin-3-yl]acetonitrile?
The canonical SMILES for 2-[1-(3-bromo-4-methylphenyl)-6,6-dimethylpiperidin-3-yl]acetonitrile is Cc1ccc(N2CC(CC#N)CCC2(C)C)cc1Br.
What is the InChIKey of 2-[1-(3-bromo-4-methylphenyl)-6,6-dimethylpiperidin-3-yl]acetonitrile?
The InChIKey is HALAKEXYFZTDQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2/c1-12-4-5-14(10-15(12)17)19-11-13(7-9-18)6-8-16(19,2)3/h4-5,10,13H,6-8,11H2,1-3H3.
What are the key properties of 2-[1-(3-bromo-4-methylphenyl)-6,6-dimethylpiperidin-3-yl]acetonitrile?
2-[1-(3-bromo-4-methylphenyl)-6,6-dimethylpiperidin-3-yl]acetonitrile has a molecular weight of 321.26 g/mol, XLogP of 4.67, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-bromo-4-methylphenyl)-6,6-dimethylpiperidin-3-yl]acetonitrile is sourced from PubChem (CID 117021410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).