2-(3-bromo-4-methoxyphenyl)-2-piperidin-1-ylacetonitrile

C14H17BrN2O — CID 61036586

IUPAC2-(3-bromo-4-methoxyphenyl)-2-piperidin-1-ylacetonitrile
SMILESCOc1ccc(C(C#N)N2CCCCC2)cc1Br
InChIInChI=1S/C14H17BrN2O/c1-18-14-6-5-11(9-12(14)15)13(10-16)17-7-3-2-4-8-17/h5-6,9,13H,2-4,7-8H2,1H3
InChIKeyVELKDQAQBPDEFG-UHFFFAOYSA-N
MW309.21 g/mol
LogP3.51
Rot. Bonds3

About 2-(3-bromo-4-methoxyphenyl)-2-piperidin-1-ylacetonitrile

2-(3-bromo-4-methoxyphenyl)-2-piperidin-1-ylacetonitrile (PubChem CID 61036586) has the molecular formula C14H17BrN2O and a molecular weight of 309.21 g/mol. Its IUPAC name is 2-(3-bromo-4-methoxyphenyl)-2-piperidin-1-ylacetonitrile.

Molecular Properties

Compound Name2-(3-bromo-4-methoxyphenyl)-2-piperidin-1-ylacetonitrile
PubChem CID61036586
Molecular FormulaC14H17BrN2O
Molecular Weight309.21 g/mol
Exact Mass308.05
IUPAC Name2-(3-bromo-4-methoxyphenyl)-2-piperidin-1-ylacetonitrile
SMILESCOc1ccc(C(C#N)N2CCCCC2)cc1Br
InChIInChI=1S/C14H17BrN2O/c1-18-14-6-5-11(9-12(14)15)13(10-16)17-7-3-2-4-8-17/h5-6,9,13H,2-4,7-8H2,1H3
InChIKeyVELKDQAQBPDEFG-UHFFFAOYSA-N
XLogP3.51
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.21
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[cyano-(3,4-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-(3,4-dimethoxyphenyl)acetonitrile
CID 54298422
2-(4-ethoxy-3-methoxyphenyl)-2-piperidin-1-ylacetonitrile
CID 3161849
(2R)-2-[4-[(R)-cyano-(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(3,4-dimethoxyphenyl)acetonitrile
CID 28503663
2-(4-methoxyphenyl)-2-pyrrolidin-1-ylacetonitrile;hydrochloride
CID 91664109
2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylacetonitrile
CID 10945240
5-[cyano-(4-methylpiperazin-1-yl)methyl]-2-methoxybenzonitrile
CID 65420538
2-(3-hydroxy-4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile
CID 65419662
5-[cyano(morpholin-4-yl)methyl]-2-methoxybenzonitrile
CID 65340879
2-(azepan-1-yl)-2-(3-fluoro-4-methylphenyl)acetonitrile
CID 63648803
2-[4-[cyano-(4-methoxyphenyl)methyl]piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile
CID 3126730
methyl 4-[cyano(piperidin-1-yl)methyl]benzoate
CID 43802919
2-(3-bromo-4-hydroxyphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile
CID 112540214

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-methoxyphenyl)-2-piperidin-1-ylacetonitrile?
The IUPAC name of 2-(3-bromo-4-methoxyphenyl)-2-piperidin-1-ylacetonitrile (CID 61036586) is 2-(3-bromo-4-methoxyphenyl)-2-piperidin-1-ylacetonitrile.
What is the SMILES notation for 2-(3-bromo-4-methoxyphenyl)-2-piperidin-1-ylacetonitrile?
The canonical SMILES for 2-(3-bromo-4-methoxyphenyl)-2-piperidin-1-ylacetonitrile is COc1ccc(C(C#N)N2CCCCC2)cc1Br.
What is the InChIKey of 2-(3-bromo-4-methoxyphenyl)-2-piperidin-1-ylacetonitrile?
The InChIKey is VELKDQAQBPDEFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O/c1-18-14-6-5-11(9-12(14)15)13(10-16)17-7-3-2-4-8-17/h5-6,9,13H,2-4,7-8H2,1H3.
What are the key properties of 2-(3-bromo-4-methoxyphenyl)-2-piperidin-1-ylacetonitrile?
2-(3-bromo-4-methoxyphenyl)-2-piperidin-1-ylacetonitrile has a molecular weight of 309.21 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-methoxyphenyl)-2-piperidin-1-ylacetonitrile is sourced from PubChem (CID 61036586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).