ethane;2-phenylpropanenitrile

C15H27N — CID 91366777

IUPACethane;2-phenylpropanenitrile
SMILESCC.CC.CC.CC(C#N)c1ccccc1
InChIInChI=1S/C9H9N.3C2H6/c1-8(7-10)9-5-3-2-4-6-9;3*1-2/h2-6,8H,1H3;3*1-2H3
InChIKeyKMFXFNLADXOTAC-UHFFFAOYSA-N
MW221.39 g/mol
LogP5.39
Rot. Bonds1

About ethane;2-phenylpropanenitrile

ethane;2-phenylpropanenitrile (PubChem CID 91366777) has the molecular formula C15H27N and a molecular weight of 221.39 g/mol. Its IUPAC name is ethane;2-phenylpropanenitrile.

Molecular Properties

Compound Nameethane;2-phenylpropanenitrile
PubChem CID91366777
Molecular FormulaC15H27N
Molecular Weight221.39 g/mol
Exact Mass221.21
IUPAC Nameethane;2-phenylpropanenitrile
SMILESCC.CC.CC.CC(C#N)c1ccccc1
InChIInChI=1S/C9H9N.3C2H6/c1-8(7-10)9-5-3-2-4-6-9;3*1-2/h2-6,8H,1H3;3*1-2H3
InChIKeyKMFXFNLADXOTAC-UHFFFAOYSA-N
XLogP5.39
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500221.39
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-[4-(2-phenylethynyl)phenyl]propanenitrile
CID 138979818
(2S)-2-(3-phenoxyphenyl)propanenitrile
CID 90362403
(2S)-2-(4-iodophenyl)propanenitrile
CID 135394754
2,4-dimethyl-3-phenylpentanedinitrile
CID 19049764
acetonitrile;cumene
CID 141203612
(2S,3R)-2,3-diphenylbutanedinitrile
CID 714999
ethane;2-phenylbutanenitrile
CID 91343198
2-(4-pyridin-2-ylphenyl)propanenitrile
CID 139809245
ethane;[(2S)-3-phenylbutan-2-yl]benzene
CID 143602107
ethane;1-phenylethylbenzene
CID 164998811
cumene;ethane
CID 54306132
(4R)-2-ethyl-4-phenylpentanenitrile
CID 58510500

Frequently Asked Questions

What is the IUPAC name of ethane;2-phenylpropanenitrile?
The IUPAC name of ethane;2-phenylpropanenitrile (CID 91366777) is ethane;2-phenylpropanenitrile.
What is the SMILES notation for ethane;2-phenylpropanenitrile?
The canonical SMILES for ethane;2-phenylpropanenitrile is CC.CC.CC.CC(C#N)c1ccccc1.
What is the InChIKey of ethane;2-phenylpropanenitrile?
The InChIKey is KMFXFNLADXOTAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N.3C2H6/c1-8(7-10)9-5-3-2-4-6-9;3*1-2/h2-6,8H,1H3;3*1-2H3.
What are the key properties of ethane;2-phenylpropanenitrile?
ethane;2-phenylpropanenitrile has a molecular weight of 221.39 g/mol, XLogP of 5.39, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-phenylpropanenitrile is sourced from PubChem (CID 91366777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).