2-methyl-4-[3-methyl-1-(3-methylphenyl)cyclohexyl]benzonitrile

C22H25N — CID 144517727

IUPAC2-methyl-4-[3-methyl-1-(3-methylphenyl)cyclohexyl]benzonitrile
SMILESCc1cccc(C2(c3ccc(C#N)c(C)c3)CCCC(C)C2)c1
InChIInChI=1S/C22H25N/c1-16-6-4-8-20(12-16)22(11-5-7-17(2)14-22)21-10-9-19(15-23)18(3)13-21/h4,6,8-10,12-13,17H,5,7,11,14H2,1-3H3
InChIKeyJHGMVJHWGUJARQ-UHFFFAOYSA-N
MW303.45 g/mol
LogP5.67
Rot. Bonds2

About 2-methyl-4-[3-methyl-1-(3-methylphenyl)cyclohexyl]benzonitrile

2-methyl-4-[3-methyl-1-(3-methylphenyl)cyclohexyl]benzonitrile (PubChem CID 144517727) has the molecular formula C22H25N and a molecular weight of 303.45 g/mol. Its IUPAC name is 2-methyl-4-[3-methyl-1-(3-methylphenyl)cyclohexyl]benzonitrile.

Molecular Properties

Compound Name2-methyl-4-[3-methyl-1-(3-methylphenyl)cyclohexyl]benzonitrile
PubChem CID144517727
Molecular FormulaC22H25N
Molecular Weight303.45 g/mol
Exact Mass303.20
IUPAC Name2-methyl-4-[3-methyl-1-(3-methylphenyl)cyclohexyl]benzonitrile
SMILESCc1cccc(C2(c3ccc(C#N)c(C)c3)CCCC(C)C2)c1
InChIInChI=1S/C22H25N/c1-16-6-4-8-20(12-16)22(11-5-7-17(2)14-22)21-10-9-19(15-23)18(3)13-21/h4,6,8-10,12-13,17H,5,7,11,14H2,1-3H3
InChIKeyJHGMVJHWGUJARQ-UHFFFAOYSA-N
XLogP5.67
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.45
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-methyl-3-[1-(3-methylphenyl)cyclohexyl]benzene
CID 19798314
CID 101126253
CID 101126253
2-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-3-methylbenzonitrile
CID 107111129
trans-(1S,2R)-2-methyl-1-(3-methylphenyl)cyclopentan-1-ol
CID 124509204
methylcyclopentane;1,3-xylene
CID 142361462
N,N-dimethyl-4-[4-methyl-1-(3-methylphenyl)cyclohexyl]benzamide
CID 21307110
4-ethyl-1-(3-methylphenyl)cycloheptan-1-ol
CID 65085535
4-hydroxy-1-(3-methylphenyl)cyclohexane-1-carbonitrile
CID 21433542
(1S,4S,5S)-4-methyl-5-(3-methylphenyl)-2-azabicyclo[3.3.1]nonane
CID 90832742
[3-methyl-1-[(3-methylphenyl)methoxy]cyclohexyl]methanamine
CID 65052350
2,5-dimethyl-1-(3-methylanilino)cyclohexane-1-carbonitrile
CID 64756564
N-[1-(aminomethyl)-3-methylcyclohexyl]-3-methylaniline
CID 65379249

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[3-methyl-1-(3-methylphenyl)cyclohexyl]benzonitrile?
The IUPAC name of 2-methyl-4-[3-methyl-1-(3-methylphenyl)cyclohexyl]benzonitrile (CID 144517727) is 2-methyl-4-[3-methyl-1-(3-methylphenyl)cyclohexyl]benzonitrile.
What is the SMILES notation for 2-methyl-4-[3-methyl-1-(3-methylphenyl)cyclohexyl]benzonitrile?
The canonical SMILES for 2-methyl-4-[3-methyl-1-(3-methylphenyl)cyclohexyl]benzonitrile is Cc1cccc(C2(c3ccc(C#N)c(C)c3)CCCC(C)C2)c1.
What is the InChIKey of 2-methyl-4-[3-methyl-1-(3-methylphenyl)cyclohexyl]benzonitrile?
The InChIKey is JHGMVJHWGUJARQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N/c1-16-6-4-8-20(12-16)22(11-5-7-17(2)14-22)21-10-9-19(15-23)18(3)13-21/h4,6,8-10,12-13,17H,5,7,11,14H2,1-3H3.
What are the key properties of 2-methyl-4-[3-methyl-1-(3-methylphenyl)cyclohexyl]benzonitrile?
2-methyl-4-[3-methyl-1-(3-methylphenyl)cyclohexyl]benzonitrile has a molecular weight of 303.45 g/mol, XLogP of 5.67, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[3-methyl-1-(3-methylphenyl)cyclohexyl]benzonitrile is sourced from PubChem (CID 144517727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).