methane;4-[4-(2-methylbutyl)phenyl]benzonitrile

C19H23N — CID 169426211

IUPACmethane;4-[4-(2-methylbutyl)phenyl]benzonitrile
SMILESC.CCC(C)Cc1ccc(-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C18H19N.CH4/c1-3-14(2)12-15-4-8-17(9-5-15)18-10-6-16(13-19)7-11-18;/h4-11,14H,3,12H2,1-2H3;1H4
InChIKeyIORUQQWHYIJGNW-UHFFFAOYSA-N
MW265.40 g/mol
LogP5.45
Rot. Bonds4

About methane;4-[4-(2-methylbutyl)phenyl]benzonitrile

methane;4-[4-(2-methylbutyl)phenyl]benzonitrile (PubChem CID 169426211) has the molecular formula C19H23N and a molecular weight of 265.40 g/mol. Its IUPAC name is methane;4-[4-(2-methylbutyl)phenyl]benzonitrile.

Molecular Properties

Compound Namemethane;4-[4-(2-methylbutyl)phenyl]benzonitrile
PubChem CID169426211
Molecular FormulaC19H23N
Molecular Weight265.40 g/mol
Exact Mass265.18
IUPAC Namemethane;4-[4-(2-methylbutyl)phenyl]benzonitrile
SMILESC.CCC(C)Cc1ccc(-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C18H19N.CH4/c1-3-14(2)12-15-4-8-17(9-5-15)18-10-6-16(13-19)7-11-18;/h4-11,14H,3,12H2,1-2H3;1H4
InChIKeyIORUQQWHYIJGNW-UHFFFAOYSA-N
XLogP5.45
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500265.40
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-[4-[4-[4-[[4-[(2R)-2-methylbutyl]phenyl]iminomethyl]phenoxy]butoxy]phenyl]benzonitrile
CID 169302425
1,4-bis(2-methylbutyl)benzene;ethane
CID 145016411
(4-cyanophenyl) 4-[(2S)-2-methylbutyl]benzoate
CID 102009913
1-(2-methylbutyl)-4-[4-[4-(2-methylbutyl)phenyl]buta-1,3-diynyl]benzene
CID 86002723
1-methyl-4-[(2R)-2-methylbutyl]benzene
CID 59123946
3-(2-methylbutyl)benzonitrile
CID 56618618
4-(2-hydroxypropyl)benzonitrile
CID 66671297
4-[[4-(4-cyanophenyl)phenyl]methyl]benzonitrile
CID 71089118
1-[3,3-bis(4-fluorophenyl)prop-1-ynyl]-4-[4-[(2R)-2-methylbutyl]phenyl]benzene
CID 143114534
1-methyl-4-[4-[4-(2-methylbutyl)phenyl]phenoxy]benzene
CID 20641212
1-[4-[4-[(2S)-2-methylbutyl]phenyl]phenyl]ethanone
CID 97304566
CID 158748587
CID 158748587

Frequently Asked Questions

What is the IUPAC name of methane;4-[4-(2-methylbutyl)phenyl]benzonitrile?
The IUPAC name of methane;4-[4-(2-methylbutyl)phenyl]benzonitrile (CID 169426211) is methane;4-[4-(2-methylbutyl)phenyl]benzonitrile.
What is the SMILES notation for methane;4-[4-(2-methylbutyl)phenyl]benzonitrile?
The canonical SMILES for methane;4-[4-(2-methylbutyl)phenyl]benzonitrile is C.CCC(C)Cc1ccc(-c2ccc(C#N)cc2)cc1.
What is the InChIKey of methane;4-[4-(2-methylbutyl)phenyl]benzonitrile?
The InChIKey is IORUQQWHYIJGNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N.CH4/c1-3-14(2)12-15-4-8-17(9-5-15)18-10-6-16(13-19)7-11-18;/h4-11,14H,3,12H2,1-2H3;1H4.
What are the key properties of methane;4-[4-(2-methylbutyl)phenyl]benzonitrile?
methane;4-[4-(2-methylbutyl)phenyl]benzonitrile has a molecular weight of 265.40 g/mol, XLogP of 5.45, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for methane;4-[4-(2-methylbutyl)phenyl]benzonitrile is sourced from PubChem (CID 169426211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).