2-butyl-2-phenylhex-5-enenitrile

C16H21N — CID 68827798

IUPAC2-butyl-2-phenylhex-5-enenitrile
SMILESC=CCCC(C#N)(CCCC)c1ccccc1
InChIInChI=1S/C16H21N/c1-3-5-12-16(14-17,13-6-4-2)15-10-8-7-9-11-15/h3,7-11H,1,4-6,12-13H2,2H3
InChIKeyUCPDSSRVGRFBQR-UHFFFAOYSA-N
MW227.35 g/mol
LogP4.60
Rot. Bonds7

About 2-butyl-2-phenylhex-5-enenitrile

2-butyl-2-phenylhex-5-enenitrile (PubChem CID 68827798) has the molecular formula C16H21N and a molecular weight of 227.35 g/mol. Its IUPAC name is 2-butyl-2-phenylhex-5-enenitrile.

Molecular Properties

Compound Name2-butyl-2-phenylhex-5-enenitrile
PubChem CID68827798
Molecular FormulaC16H21N
Molecular Weight227.35 g/mol
Exact Mass227.17
IUPAC Name2-butyl-2-phenylhex-5-enenitrile
SMILESC=CCCC(C#N)(CCCC)c1ccccc1
InChIInChI=1S/C16H21N/c1-3-5-12-16(14-17,13-6-4-2)15-10-8-7-9-11-15/h3,7-11H,1,4-6,12-13H2,2H3
InChIKeyUCPDSSRVGRFBQR-UHFFFAOYSA-N
XLogP4.60
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-phenyl-2-propylpentanenitrile
CID 12754193
2-phenyl-2-prop-2-enylpent-4-enenitrile
CID 10442696
(E)-2-(2-chloroethyl)-2-phenyl-6-trimethylsilylhex-5-enenitrile
CID 13382302
4-cyano-4-phenylheptanoic acid
CID 13260830
2-(dimethylamino)-2-phenylhexanenitrile
CID 44719412
4-(dimethylamino)-2-[2-(dimethylamino)ethyl]-2-phenylbutanenitrile;hydrochloride
CID 54599725
2,2-diphenyloctadecanenitrile
CID 154150395
5-[di(propan-2-yl)amino]-2-[2-[di(propan-2-yl)amino]ethyl]-2-phenylpentanenitrile
CID 21320523
1,1-diphenylpent-4-en-1-amine
CID 102295553
hex-1-ene;toluene
CID 22480689
4-propylhept-1-en-4-ylbenzene
CID 123221616
5-(2-aminoethylamino)-2-ethyl-2-phenylpentanenitrile
CID 18789771

Frequently Asked Questions

What is the IUPAC name of 2-butyl-2-phenylhex-5-enenitrile?
The IUPAC name of 2-butyl-2-phenylhex-5-enenitrile (CID 68827798) is 2-butyl-2-phenylhex-5-enenitrile.
What is the SMILES notation for 2-butyl-2-phenylhex-5-enenitrile?
The canonical SMILES for 2-butyl-2-phenylhex-5-enenitrile is C=CCCC(C#N)(CCCC)c1ccccc1.
What is the InChIKey of 2-butyl-2-phenylhex-5-enenitrile?
The InChIKey is UCPDSSRVGRFBQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N/c1-3-5-12-16(14-17,13-6-4-2)15-10-8-7-9-11-15/h3,7-11H,1,4-6,12-13H2,2H3.
What are the key properties of 2-butyl-2-phenylhex-5-enenitrile?
2-butyl-2-phenylhex-5-enenitrile has a molecular weight of 227.35 g/mol, XLogP of 4.60, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-2-phenylhex-5-enenitrile is sourced from PubChem (CID 68827798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).