3-(3-methoxyphenyl)-2-methyl-2-(3-methylpiperidin-1-yl)propanenitrile

C17H24N2O — CID 84751708

IUPAC3-(3-methoxyphenyl)-2-methyl-2-(3-methylpiperidin-1-yl)propanenitrile
SMILESCOc1cccc(CC(C)(C#N)N2CCCC(C)C2)c1
InChIInChI=1S/C17H24N2O/c1-14-6-5-9-19(12-14)17(2,13-18)11-15-7-4-8-16(10-15)20-3/h4,7-8,10,14H,5-6,9,11-12H2,1-3H3
InChIKeyAOUYCZWSXKVAHV-UHFFFAOYSA-N
MW272.39 g/mol
LogP3.25
Rot. Bonds4

About 3-(3-methoxyphenyl)-2-methyl-2-(3-methylpiperidin-1-yl)propanenitrile

3-(3-methoxyphenyl)-2-methyl-2-(3-methylpiperidin-1-yl)propanenitrile (PubChem CID 84751708) has the molecular formula C17H24N2O and a molecular weight of 272.39 g/mol. Its IUPAC name is 3-(3-methoxyphenyl)-2-methyl-2-(3-methylpiperidin-1-yl)propanenitrile.

Molecular Properties

Compound Name3-(3-methoxyphenyl)-2-methyl-2-(3-methylpiperidin-1-yl)propanenitrile
PubChem CID84751708
Molecular FormulaC17H24N2O
Molecular Weight272.39 g/mol
Exact Mass272.19
IUPAC Name3-(3-methoxyphenyl)-2-methyl-2-(3-methylpiperidin-1-yl)propanenitrile
SMILESCOc1cccc(CC(C)(C#N)N2CCCC(C)C2)c1
InChIInChI=1S/C17H24N2O/c1-14-6-5-9-19(12-14)17(2,13-18)11-15-7-4-8-16(10-15)20-3/h4,7-8,10,14H,5-6,9,11-12H2,1-3H3
InChIKeyAOUYCZWSXKVAHV-UHFFFAOYSA-N
XLogP3.25
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-3-(2-methylphenyl)-2-(3-methylpiperidin-1-yl)propanenitrile
CID 84751702
3-(3-methoxyphenyl)-N-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]propanamide
CID 60568816
3-(3-methoxyphenyl)-2-methyl-2-piperidin-1-ylpropan-1-amine
CID 84746685
2-[(3-methoxyphenyl)methyl]-2-methylbutanenitrile
CID 65378065
2-(azepan-1-yl)-3-(3-hydroxyphenyl)-2-methylpropanenitrile
CID 84751674
3-(3-ethoxyphenyl)-2-methyl-2-morpholin-4-ylpropanenitrile
CID 82093664
2-methyl-3-(3-nitrophenyl)-2-pyrrolidin-1-ylpropanenitrile
CID 84751814
2-[1-(3-methoxyphenyl)-2-methylpropan-2-yl]-5-methylcyclohexan-1-amine
CID 64765538
1-methoxy-3-[(4-methylcyclohexyl)methyl]benzene
CID 70967395
1-(3-methoxyphenyl)-N,2-dimethylpropan-2-amine
CID 82125732
N-ethyl-N'-[2-(3-methoxyphenyl)ethyl]-3-methylpiperidine-1-carboximidamide
CID 111143808
2-methyl-3-pyridin-3-yl-2-pyrrolidin-1-ylpropanenitrile
CID 82078667

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxyphenyl)-2-methyl-2-(3-methylpiperidin-1-yl)propanenitrile?
The IUPAC name of 3-(3-methoxyphenyl)-2-methyl-2-(3-methylpiperidin-1-yl)propanenitrile (CID 84751708) is 3-(3-methoxyphenyl)-2-methyl-2-(3-methylpiperidin-1-yl)propanenitrile.
What is the SMILES notation for 3-(3-methoxyphenyl)-2-methyl-2-(3-methylpiperidin-1-yl)propanenitrile?
The canonical SMILES for 3-(3-methoxyphenyl)-2-methyl-2-(3-methylpiperidin-1-yl)propanenitrile is COc1cccc(CC(C)(C#N)N2CCCC(C)C2)c1.
What is the InChIKey of 3-(3-methoxyphenyl)-2-methyl-2-(3-methylpiperidin-1-yl)propanenitrile?
The InChIKey is AOUYCZWSXKVAHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O/c1-14-6-5-9-19(12-14)17(2,13-18)11-15-7-4-8-16(10-15)20-3/h4,7-8,10,14H,5-6,9,11-12H2,1-3H3.
What are the key properties of 3-(3-methoxyphenyl)-2-methyl-2-(3-methylpiperidin-1-yl)propanenitrile?
3-(3-methoxyphenyl)-2-methyl-2-(3-methylpiperidin-1-yl)propanenitrile has a molecular weight of 272.39 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxyphenyl)-2-methyl-2-(3-methylpiperidin-1-yl)propanenitrile is sourced from PubChem (CID 84751708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).