ethane;2-(4-ethylphenyl)acetonitrile

C12H17N — CID 143828452

IUPACethane;2-(4-ethylphenyl)acetonitrile
SMILESCC.CCc1ccc(CC#N)cc1
InChIInChI=1S/C10H11N.C2H6/c1-2-9-3-5-10(6-4-9)7-8-11;1-2/h3-6H,2,7H2,1H3;1-2H3
InChIKeySWFAAFANPHSJKR-UHFFFAOYSA-N
MW175.27 g/mol
LogP3.34
Rot. Bonds2

About ethane;2-(4-ethylphenyl)acetonitrile

ethane;2-(4-ethylphenyl)acetonitrile (PubChem CID 143828452) has the molecular formula C12H17N and a molecular weight of 175.27 g/mol. Its IUPAC name is ethane;2-(4-ethylphenyl)acetonitrile.

Molecular Properties

Compound Nameethane;2-(4-ethylphenyl)acetonitrile
PubChem CID143828452
Molecular FormulaC12H17N
Molecular Weight175.27 g/mol
Exact Mass175.14
IUPAC Nameethane;2-(4-ethylphenyl)acetonitrile
SMILESCC.CCc1ccc(CC#N)cc1
InChIInChI=1S/C10H11N.C2H6/c1-2-9-3-5-10(6-4-9)7-8-11;1-2/h3-6H,2,7H2,1H3;1-2H3
InChIKeySWFAAFANPHSJKR-UHFFFAOYSA-N
XLogP3.34
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 ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze ethane;2-(4-ethylphenyl)acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,4-diethylbenzene;ethane
CID 91207141
1,4-diethylbenzene;ethane;methane
CID 166131756
2-[4-(ethylamino)phenyl]acetonitrile
CID 43229025
2-(4-hydroxyphenyl)acetonitrile
CID 26548
ethanol;2-phenylacetonitrile
CID 70378956
alumane;1,4-diethylbenzene
CID 174296012
2-[4-(1-phenylethyl)phenyl]acetonitrile
CID 22408223
2-[4-[4-(cyanomethyl)anilino]phenyl]acetonitrile
CID 170886404
3-[4-(cyanomethyl)phenyl]propanenitrile
CID 55267944
2-[4-(cyanomethylamino)phenyl]acetonitrile
CID 60720877
pentane;2-phenylacetonitrile
CID 175401788
2-[4-(diethoxymethyl)phenyl]acetonitrile
CID 170886209

Frequently Asked Questions

What is the IUPAC name of ethane;2-(4-ethylphenyl)acetonitrile?
The IUPAC name of ethane;2-(4-ethylphenyl)acetonitrile (CID 143828452) is ethane;2-(4-ethylphenyl)acetonitrile.
What is the SMILES notation for ethane;2-(4-ethylphenyl)acetonitrile?
The canonical SMILES for ethane;2-(4-ethylphenyl)acetonitrile is CC.CCc1ccc(CC#N)cc1.
What is the InChIKey of ethane;2-(4-ethylphenyl)acetonitrile?
The InChIKey is SWFAAFANPHSJKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N.C2H6/c1-2-9-3-5-10(6-4-9)7-8-11;1-2/h3-6H,2,7H2,1H3;1-2H3.
What are the key properties of ethane;2-(4-ethylphenyl)acetonitrile?
ethane;2-(4-ethylphenyl)acetonitrile has a molecular weight of 175.27 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(4-ethylphenyl)acetonitrile is sourced from PubChem (CID 143828452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).