2,2-bis(3-methylphenyl)acetonitrile

C16H15N — CID 71128021

IUPAC2,2-bis(3-methylphenyl)acetonitrile
SMILESCc1cccc(C(C#N)c2cccc(C)c2)c1
InChIInChI=1S/C16H15N/c1-12-5-3-7-14(9-12)16(11-17)15-8-4-6-13(2)10-15/h3-10,16H,1-2H3
InChIKeyVLGBQBPLUMJUOG-UHFFFAOYSA-N
MW221.30 g/mol
LogP3.96
Rot. Bonds2

About 2,2-bis(3-methylphenyl)acetonitrile

2,2-bis(3-methylphenyl)acetonitrile (PubChem CID 71128021) has the molecular formula C16H15N and a molecular weight of 221.30 g/mol. Its IUPAC name is 2,2-bis(3-methylphenyl)acetonitrile.

Molecular Properties

Compound Name2,2-bis(3-methylphenyl)acetonitrile
PubChem CID71128021
Molecular FormulaC16H15N
Molecular Weight221.30 g/mol
Exact Mass221.12
IUPAC Name2,2-bis(3-methylphenyl)acetonitrile
SMILESCc1cccc(C(C#N)c2cccc(C)c2)c1
InChIInChI=1S/C16H15N/c1-12-5-3-7-14(9-12)16(11-17)15-8-4-6-13(2)10-15/h3-10,16H,1-2H3
InChIKeyVLGBQBPLUMJUOG-UHFFFAOYSA-N
XLogP3.96
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(2S)-2-hydroxy-2-(3-methylphenyl)acetonitrile
CID 12717592
2-bromo-2-(3-methylphenyl)acetonitrile
CID 58786600
3,3,3-trifluoro-2-(3-methylphenyl)propanenitrile
CID 79560002
1-methyl-3-[1,2,2-tris(3-methylphenyl)ethyl]benzene
CID 117071538
3-(3-methylphenyl)pentanedinitrile
CID 20546281
(3S)-3-(3-methylphenyl)butanenitrile
CID 102340136
2-[amino-(3-methylphenyl)methyl]-3-methylbutanenitrile
CID 116946394
bis(acetonitrile);azane;1,3-xylene
CID 70638628
[cyano-(3-methylphenyl)methyl] acetate
CID 12617367
ethane;1-methyl-3-propan-2-ylbenzene
CID 142020139
2-[hydroxy-(3-methylphenyl)methyl]prop-2-enenitrile
CID 43186379
(3S)-3-amino-3-(3-methylphenyl)propanenitrile;hydrochloride
CID 171260081

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(3-methylphenyl)acetonitrile?
The IUPAC name of 2,2-bis(3-methylphenyl)acetonitrile (CID 71128021) is 2,2-bis(3-methylphenyl)acetonitrile.
What is the SMILES notation for 2,2-bis(3-methylphenyl)acetonitrile?
The canonical SMILES for 2,2-bis(3-methylphenyl)acetonitrile is Cc1cccc(C(C#N)c2cccc(C)c2)c1.
What is the InChIKey of 2,2-bis(3-methylphenyl)acetonitrile?
The InChIKey is VLGBQBPLUMJUOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N/c1-12-5-3-7-14(9-12)16(11-17)15-8-4-6-13(2)10-15/h3-10,16H,1-2H3.
What are the key properties of 2,2-bis(3-methylphenyl)acetonitrile?
2,2-bis(3-methylphenyl)acetonitrile has a molecular weight of 221.30 g/mol, XLogP of 3.96, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(3-methylphenyl)acetonitrile is sourced from PubChem (CID 71128021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).