2-hexan-2-yl-4-methylbenzonitrile

C14H19N — CID 166735818

IUPAC2-hexan-2-yl-4-methylbenzonitrile
SMILESCCCCC(C)c1cc(C)ccc1C#N
InChIInChI=1S/C14H19N/c1-4-5-6-12(3)14-9-11(2)7-8-13(14)10-15/h7-9,12H,4-6H2,1-3H3
InChIKeyPCMQMQHLJPZKQH-UHFFFAOYSA-N
MW201.31 g/mol
LogP4.16
Rot. Bonds4

About 2-hexan-2-yl-4-methylbenzonitrile

2-hexan-2-yl-4-methylbenzonitrile (PubChem CID 166735818) has the molecular formula C14H19N and a molecular weight of 201.31 g/mol. Its IUPAC name is 2-hexan-2-yl-4-methylbenzonitrile.

Molecular Properties

Compound Name2-hexan-2-yl-4-methylbenzonitrile
PubChem CID166735818
Molecular FormulaC14H19N
Molecular Weight201.31 g/mol
Exact Mass201.15
IUPAC Name2-hexan-2-yl-4-methylbenzonitrile
SMILESCCCCC(C)c1cc(C)ccc1C#N
InChIInChI=1S/C14H19N/c1-4-5-6-12(3)14-9-11(2)7-8-13(14)10-15/h7-9,12H,4-6H2,1-3H3
InChIKeyPCMQMQHLJPZKQH-UHFFFAOYSA-N
XLogP4.16
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.31
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-[(2S)-2-ethylhexoxy]-4-methylbenzonitrile
CID 5479081
2-chloro-4-methylbenzonitrile;ethane;3-methyloctane
CID 143704166
2-methyl-3-octan-2-ylbenzonitrile
CID 150838959
2-(4-bromo-1,2-dihydroxybutyl)-4-methylbenzonitrile
CID 171892072
2-(3-bromo-1,2-dihydroxypropyl)-4-methylbenzonitrile
CID 171860045
4-methyl-2-[methyl(pentan-2-yl)amino]benzonitrile
CID 62302957
4-methyl-2-pentan-2-yloxybenzonitrile
CID 102981671
2-heptan-2-yl-5-(trifluoromethyl)benzonitrile
CID 175989174
1-[(2S)-hexan-2-yl]-3-methylbenzene
CID 177146416
2-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-methylbenzonitrile
CID 66510993
2-iodo-4-methylbenzonitrile
CID 23395165
4-(2-ethoxy-5-methylphenyl)pentanenitrile
CID 83933673

Frequently Asked Questions

What is the IUPAC name of 2-hexan-2-yl-4-methylbenzonitrile?
The IUPAC name of 2-hexan-2-yl-4-methylbenzonitrile (CID 166735818) is 2-hexan-2-yl-4-methylbenzonitrile.
What is the SMILES notation for 2-hexan-2-yl-4-methylbenzonitrile?
The canonical SMILES for 2-hexan-2-yl-4-methylbenzonitrile is CCCCC(C)c1cc(C)ccc1C#N.
What is the InChIKey of 2-hexan-2-yl-4-methylbenzonitrile?
The InChIKey is PCMQMQHLJPZKQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N/c1-4-5-6-12(3)14-9-11(2)7-8-13(14)10-15/h7-9,12H,4-6H2,1-3H3.
What are the key properties of 2-hexan-2-yl-4-methylbenzonitrile?
2-hexan-2-yl-4-methylbenzonitrile has a molecular weight of 201.31 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexan-2-yl-4-methylbenzonitrile is sourced from PubChem (CID 166735818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).