2-(methoxymethyl)-4-phenylbutanenitrile

C12H15NO — CID 134862726

IUPAC2-(methoxymethyl)-4-phenylbutanenitrile
SMILESCOCC(C#N)CCc1ccccc1
InChIInChI=1S/C12H15NO/c1-14-10-12(9-13)8-7-11-5-3-2-4-6-11/h2-6,12H,7-8,10H2,1H3
InChIKeyDDAJQWRYIWGUCP-UHFFFAOYSA-N
MW189.26 g/mol
LogP2.41
Rot. Bonds5

About 2-(methoxymethyl)-4-phenylbutanenitrile

2-(methoxymethyl)-4-phenylbutanenitrile (PubChem CID 134862726) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is 2-(methoxymethyl)-4-phenylbutanenitrile.

Molecular Properties

Compound Name2-(methoxymethyl)-4-phenylbutanenitrile
PubChem CID134862726
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name2-(methoxymethyl)-4-phenylbutanenitrile
SMILESCOCC(C#N)CCc1ccccc1
InChIInChI=1S/C12H15NO/c1-14-10-12(9-13)8-7-11-5-3-2-4-6-11/h2-6,12H,7-8,10H2,1H3
InChIKeyDDAJQWRYIWGUCP-UHFFFAOYSA-N
XLogP2.41
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(methylaminomethyl)-4-phenylbutanenitrile
CID 129015746
2-(2-methoxyethylamino)-4-phenylbutanenitrile
CID 62880258
(2S)-4-phenyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]butanenitrile
CID 146168343
2-amino-4-phenylbutanenitrile
CID 11159479
2-methoxyethylbenzene
CID 19089
dimethyl 2-cyano-3-(2-phenylethyl)pentanedioate
CID 101233879
2-(3-hydroxybutan-2-yloxy)-4-phenylbutanenitrile
CID 103376363
2-[benzyl(methyl)amino]-4-phenylbutanenitrile
CID 11161390
2-(3-phenylpropyl)pent-4-enenitrile
CID 132508943
(3-methyl-4-methylperoxybutyl)benzene
CID 88945155
2-(2-phenylethyl)but-3-enenitrile
CID 172991765
[(1S)-1-cyano-3-phenylpropyl] N,N-dimethylcarbamate
CID 56964806

Frequently Asked Questions

What is the IUPAC name of 2-(methoxymethyl)-4-phenylbutanenitrile?
The IUPAC name of 2-(methoxymethyl)-4-phenylbutanenitrile (CID 134862726) is 2-(methoxymethyl)-4-phenylbutanenitrile.
What is the SMILES notation for 2-(methoxymethyl)-4-phenylbutanenitrile?
The canonical SMILES for 2-(methoxymethyl)-4-phenylbutanenitrile is COCC(C#N)CCc1ccccc1.
What is the InChIKey of 2-(methoxymethyl)-4-phenylbutanenitrile?
The InChIKey is DDAJQWRYIWGUCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO/c1-14-10-12(9-13)8-7-11-5-3-2-4-6-11/h2-6,12H,7-8,10H2,1H3.
What are the key properties of 2-(methoxymethyl)-4-phenylbutanenitrile?
2-(methoxymethyl)-4-phenylbutanenitrile has a molecular weight of 189.26 g/mol, XLogP of 2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methoxymethyl)-4-phenylbutanenitrile is sourced from PubChem (CID 134862726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).