4-[2,5-dimethyl-5-(4-methylphenyl)hexan-2-yl]benzonitrile

C22H27N — CID 167273285

IUPAC4-[2,5-dimethyl-5-(4-methylphenyl)hexan-2-yl]benzonitrile
SMILESCc1ccc(C(C)(C)CCC(C)(C)c2ccc(C#N)cc2)cc1
InChIInChI=1S/C22H27N/c1-17-6-10-19(11-7-17)21(2,3)14-15-22(4,5)20-12-8-18(16-23)9-13-20/h6-13H,14-15H2,1-5H3
InChIKeyBJHDIDHMKCDSEU-UHFFFAOYSA-N
MW305.47 g/mol
LogP5.90
Rot. Bonds5

About 4-[2,5-dimethyl-5-(4-methylphenyl)hexan-2-yl]benzonitrile

4-[2,5-dimethyl-5-(4-methylphenyl)hexan-2-yl]benzonitrile (PubChem CID 167273285) has the molecular formula C22H27N and a molecular weight of 305.47 g/mol. Its IUPAC name is 4-[2,5-dimethyl-5-(4-methylphenyl)hexan-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[2,5-dimethyl-5-(4-methylphenyl)hexan-2-yl]benzonitrile
PubChem CID167273285
Molecular FormulaC22H27N
Molecular Weight305.47 g/mol
Exact Mass305.21
IUPAC Name4-[2,5-dimethyl-5-(4-methylphenyl)hexan-2-yl]benzonitrile
SMILESCc1ccc(C(C)(C)CCC(C)(C)c2ccc(C#N)cc2)cc1
InChIInChI=1S/C22H27N/c1-17-6-10-19(11-7-17)21(2,3)14-15-22(4,5)20-12-8-18(16-23)9-13-20/h6-13H,14-15H2,1-5H3
InChIKeyBJHDIDHMKCDSEU-UHFFFAOYSA-N
XLogP5.90
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.47
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-(2-methylbutan-2-yl)benzonitrile
CID 20726493
4-[1-(4-methylphenyl)-1-phenylpropyl]benzonitrile
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CID 68636211
3-(4-cyanophenyl)-3-methylbutanoic acid
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4-(2-methyl-1-nitropropan-2-yl)benzonitrile
CID 4255416
4-(2-chloropropan-2-yl)benzonitrile
CID 14270496
4-(1,1-difluoroethyl)benzonitrile
CID 67181521
4-[2-[4-(2-methylbutan-2-yl)phenoxy]ethoxy]benzonitrile
CID 20986224
1-methyl-4-(2-methyl-4-phosphorosobutan-2-yl)benzene
CID 158388011
4-[(2S,4R)-4-(4-methylphenyl)pentan-2-yl]benzonitrile
CID 71129166
4-[(1R)-1-(4-methylphenyl)ethyl]benzonitrile
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cyclopentanol;4-methylbenzonitrile
CID 144616073

Frequently Asked Questions

What is the IUPAC name of 4-[2,5-dimethyl-5-(4-methylphenyl)hexan-2-yl]benzonitrile?
The IUPAC name of 4-[2,5-dimethyl-5-(4-methylphenyl)hexan-2-yl]benzonitrile (CID 167273285) is 4-[2,5-dimethyl-5-(4-methylphenyl)hexan-2-yl]benzonitrile.
What is the SMILES notation for 4-[2,5-dimethyl-5-(4-methylphenyl)hexan-2-yl]benzonitrile?
The canonical SMILES for 4-[2,5-dimethyl-5-(4-methylphenyl)hexan-2-yl]benzonitrile is Cc1ccc(C(C)(C)CCC(C)(C)c2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[2,5-dimethyl-5-(4-methylphenyl)hexan-2-yl]benzonitrile?
The InChIKey is BJHDIDHMKCDSEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N/c1-17-6-10-19(11-7-17)21(2,3)14-15-22(4,5)20-12-8-18(16-23)9-13-20/h6-13H,14-15H2,1-5H3.
What are the key properties of 4-[2,5-dimethyl-5-(4-methylphenyl)hexan-2-yl]benzonitrile?
4-[2,5-dimethyl-5-(4-methylphenyl)hexan-2-yl]benzonitrile has a molecular weight of 305.47 g/mol, XLogP of 5.90, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,5-dimethyl-5-(4-methylphenyl)hexan-2-yl]benzonitrile is sourced from PubChem (CID 167273285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).