3-[4-(4-methylheptan-4-yl)phenyl]benzonitrile

C21H25N — CID 142248026

IUPAC3-[4-(4-methylheptan-4-yl)phenyl]benzonitrile
SMILESCCCC(C)(CCC)c1ccc(-c2cccc(C#N)c2)cc1
InChIInChI=1S/C21H25N/c1-4-13-21(3,14-5-2)20-11-9-18(10-12-20)19-8-6-7-17(15-19)16-22/h6-12,15H,4-5,13-14H2,1-3H3
InChIKeySPYFUQJELKJBGH-UHFFFAOYSA-N
MW291.44 g/mol
LogP6.08
Rot. Bonds6

About 3-[4-(4-methylheptan-4-yl)phenyl]benzonitrile

3-[4-(4-methylheptan-4-yl)phenyl]benzonitrile (PubChem CID 142248026) has the molecular formula C21H25N and a molecular weight of 291.44 g/mol. Its IUPAC name is 3-[4-(4-methylheptan-4-yl)phenyl]benzonitrile.

Molecular Properties

Compound Name3-[4-(4-methylheptan-4-yl)phenyl]benzonitrile
PubChem CID142248026
Molecular FormulaC21H25N
Molecular Weight291.44 g/mol
Exact Mass291.20
IUPAC Name3-[4-(4-methylheptan-4-yl)phenyl]benzonitrile
SMILESCCCC(C)(CCC)c1ccc(-c2cccc(C#N)c2)cc1
InChIInChI=1S/C21H25N/c1-4-13-21(3,14-5-2)20-11-9-18(10-12-20)19-8-6-7-17(15-19)16-22/h6-12,15H,4-5,13-14H2,1-3H3
InChIKeySPYFUQJELKJBGH-UHFFFAOYSA-N
XLogP6.08
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.44
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-ethynyl-3-[4-(4-methylheptan-4-yl)phenyl]benzene
CID 142248189
1-(4-methylheptan-4-yl)-4-(3-prop-1-ynylphenyl)benzene
CID 142247890
3-[3-(4-tert-butylphenyl)phenyl]benzonitrile
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3-[4-(ethoxymethyl)phenyl]benzonitrile
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CID 167162665
3-[4-[1-(ethylamino)ethyl]phenyl]benzonitrile
CID 54912076
3-[4-[3-[ethyl(propyl)amino]propyl]phenyl]benzonitrile
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3-(4-tert-butylphenyl)-N-[4-(3-cyanophenyl)phenyl]propanamide
CID 11851550
3-[4-[1-(ethylamino)propyl]phenyl]benzonitrile
CID 61026220
ethyl 4-(3-cyanophenyl)benzoate
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3-(3,5-difluoro-4-methylphenyl)benzonitrile
CID 158541554

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-methylheptan-4-yl)phenyl]benzonitrile?
The IUPAC name of 3-[4-(4-methylheptan-4-yl)phenyl]benzonitrile (CID 142248026) is 3-[4-(4-methylheptan-4-yl)phenyl]benzonitrile.
What is the SMILES notation for 3-[4-(4-methylheptan-4-yl)phenyl]benzonitrile?
The canonical SMILES for 3-[4-(4-methylheptan-4-yl)phenyl]benzonitrile is CCCC(C)(CCC)c1ccc(-c2cccc(C#N)c2)cc1.
What is the InChIKey of 3-[4-(4-methylheptan-4-yl)phenyl]benzonitrile?
The InChIKey is SPYFUQJELKJBGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N/c1-4-13-21(3,14-5-2)20-11-9-18(10-12-20)19-8-6-7-17(15-19)16-22/h6-12,15H,4-5,13-14H2,1-3H3.
What are the key properties of 3-[4-(4-methylheptan-4-yl)phenyl]benzonitrile?
3-[4-(4-methylheptan-4-yl)phenyl]benzonitrile has a molecular weight of 291.44 g/mol, XLogP of 6.08, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-methylheptan-4-yl)phenyl]benzonitrile is sourced from PubChem (CID 142248026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).