2-(4-tert-butylphenyl)hexanenitrile

C16H23N — CID 164597888

IUPAC2-(4-tert-butylphenyl)hexanenitrile
SMILESCCCCC(C#N)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H23N/c1-5-6-7-14(12-17)13-8-10-15(11-9-13)16(2,3)4/h8-11,14H,5-7H2,1-4H3
InChIKeyCGXZSFZEPFWFJS-UHFFFAOYSA-N
MW229.37 g/mol
LogP4.78
Rot. Bonds4

About 2-(4-tert-butylphenyl)hexanenitrile

2-(4-tert-butylphenyl)hexanenitrile (PubChem CID 164597888) has the molecular formula C16H23N and a molecular weight of 229.37 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)hexanenitrile.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)hexanenitrile
PubChem CID164597888
Molecular FormulaC16H23N
Molecular Weight229.37 g/mol
Exact Mass229.18
IUPAC Name2-(4-tert-butylphenyl)hexanenitrile
SMILESCCCCC(C#N)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H23N/c1-5-6-7-14(12-17)13-8-10-15(11-9-13)16(2,3)4/h8-11,14H,5-7H2,1-4H3
InChIKeyCGXZSFZEPFWFJS-UHFFFAOYSA-N
XLogP4.78
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.37
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(2R)-2-(4-chlorophenyl)decanenitrile
CID 125465892
1-(4-tert-butylphenyl)pentan-1-ol
CID 22486867
methyl 4-(1-cyanopentyl)benzoate
CID 135008260
2-(4-methylphenyl)pentanenitrile
CID 82074843
1-(4-tert-butylphenyl)-N-methylpentan-1-amine
CID 43484403
2-[4-(trifluoromethyl)phenyl]butanenitrile
CID 66855883
(1S)-1-(4-tert-butylphenyl)hexan-1-amine
CID 28979853
2-(2-chloro-4-pyridinyl)hexanenitrile
CID 175269832
1-(4-tert-butylphenyl)decan-1-amine
CID 65449130
1-(4-tert-butylphenyl)heptan-1-amine
CID 114752279
(2S)-2-(4-tert-butylphenyl)-4-oxo-4-pyrrol-1-ylbutanenitrile
CID 102212892
2-(5-tert-butyl-2-methylphenyl)pentanenitrile
CID 82081697

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)hexanenitrile?
The IUPAC name of 2-(4-tert-butylphenyl)hexanenitrile (CID 164597888) is 2-(4-tert-butylphenyl)hexanenitrile.
What is the SMILES notation for 2-(4-tert-butylphenyl)hexanenitrile?
The canonical SMILES for 2-(4-tert-butylphenyl)hexanenitrile is CCCCC(C#N)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)hexanenitrile?
The InChIKey is CGXZSFZEPFWFJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N/c1-5-6-7-14(12-17)13-8-10-15(11-9-13)16(2,3)4/h8-11,14H,5-7H2,1-4H3.
What are the key properties of 2-(4-tert-butylphenyl)hexanenitrile?
2-(4-tert-butylphenyl)hexanenitrile has a molecular weight of 229.37 g/mol, XLogP of 4.78, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)hexanenitrile is sourced from PubChem (CID 164597888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).