ethane;2-phenylbutanenitrile

C12H17N — CID 91343198

IUPACethane;2-phenylbutanenitrile
SMILESCC.CCC(C#N)c1ccccc1
InChIInChI=1S/C10H11N.C2H6/c1-2-9(8-11)10-6-4-3-5-7-10;1-2/h3-7,9H,2H2,1H3;1-2H3
InChIKeyNFEFVZQOOFNOHA-UHFFFAOYSA-N
MW175.27 g/mol
LogP3.73
Rot. Bonds2

About ethane;2-phenylbutanenitrile

ethane;2-phenylbutanenitrile (PubChem CID 91343198) has the molecular formula C12H17N and a molecular weight of 175.27 g/mol. Its IUPAC name is ethane;2-phenylbutanenitrile.

Molecular Properties

Compound Nameethane;2-phenylbutanenitrile
PubChem CID91343198
Molecular FormulaC12H17N
Molecular Weight175.27 g/mol
Exact Mass175.14
IUPAC Nameethane;2-phenylbutanenitrile
SMILESCC.CCC(C#N)c1ccccc1
InChIInChI=1S/C10H11N.C2H6/c1-2-9(8-11)10-6-4-3-5-7-10;1-2/h3-7,9H,2H2,1H3;1-2H3
InChIKeyNFEFVZQOOFNOHA-UHFFFAOYSA-N
XLogP3.73
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.27
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-ethylsulfonylethane;2-phenylbutanenitrile
CID 174853089
2-(4-bromophenyl)butanenitrile;ethane
CID 91449921
3-[butan-2-yl(methyl)amino]-2-phenylpropanenitrile
CID 64538564
4-bromo-2-phenylbutanenitrile
CID 21424265
(2R)-2-(3-chlorophenyl)butanenitrile
CID 175457455
2-(3-tert-butylphenyl)butanenitrile
CID 139769184
3-hydroxy-2-phenylpropanenitrile
CID 11008065
6-phenylocta-2,4-diynenitrile
CID 20795369
3-(tert-butylamino)-2-phenylpropanenitrile
CID 64536204
2-[4-(trifluoromethyl)phenyl]butanenitrile
CID 66855883
2-[4-(dimethylamino)phenyl]butanenitrile
CID 83684528
4,4-diethoxy-2-phenylbutanenitrile
CID 13486179

Frequently Asked Questions

What is the IUPAC name of ethane;2-phenylbutanenitrile?
The IUPAC name of ethane;2-phenylbutanenitrile (CID 91343198) is ethane;2-phenylbutanenitrile.
What is the SMILES notation for ethane;2-phenylbutanenitrile?
The canonical SMILES for ethane;2-phenylbutanenitrile is CC.CCC(C#N)c1ccccc1.
What is the InChIKey of ethane;2-phenylbutanenitrile?
The InChIKey is NFEFVZQOOFNOHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N.C2H6/c1-2-9(8-11)10-6-4-3-5-7-10;1-2/h3-7,9H,2H2,1H3;1-2H3.
What are the key properties of ethane;2-phenylbutanenitrile?
ethane;2-phenylbutanenitrile has a molecular weight of 175.27 g/mol, XLogP of 3.73, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-phenylbutanenitrile is sourced from PubChem (CID 91343198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).