4-[4-[(2S)-2-methylbutoxy]phenyl]benzonitrile

C18H19NO — CID 688216

IUPAC4-[4-[(2S)-2-methylbutoxy]phenyl]benzonitrile
SMILESCC[C@H](C)COc1ccc(-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C18H19NO/c1-3-14(2)13-20-18-10-8-17(9-11-18)16-6-4-15(12-19)5-7-16/h4-11,14H,3,13H2,1-2H3/t14-/m0/s1
InChIKeyWBUQBWQWNDKJJR-AWEZNQCLSA-N
MW265.36 g/mol
LogP4.65
Rot. Bonds5

About 4-[4-[(2S)-2-methylbutoxy]phenyl]benzonitrile

4-[4-[(2S)-2-methylbutoxy]phenyl]benzonitrile (PubChem CID 688216) has the molecular formula C18H19NO and a molecular weight of 265.36 g/mol. Its IUPAC name is 4-[4-[(2S)-2-methylbutoxy]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[(2S)-2-methylbutoxy]phenyl]benzonitrile
PubChem CID688216
Molecular FormulaC18H19NO
Molecular Weight265.36 g/mol
Exact Mass265.15
IUPAC Name4-[4-[(2S)-2-methylbutoxy]phenyl]benzonitrile
SMILESCC[C@H](C)COc1ccc(-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C18H19NO/c1-3-14(2)13-20-18-10-8-17(9-11-18)16-6-4-15(12-19)5-7-16/h4-11,14H,3,13H2,1-2H3/t14-/m0/s1
InChIKeyWBUQBWQWNDKJJR-AWEZNQCLSA-N
XLogP4.65
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2S)-2-methylbutoxy]phenyl]benzonitrile?
The IUPAC name of 4-[4-[(2S)-2-methylbutoxy]phenyl]benzonitrile (CID 688216) is 4-[4-[(2S)-2-methylbutoxy]phenyl]benzonitrile.
What is the SMILES notation for 4-[4-[(2S)-2-methylbutoxy]phenyl]benzonitrile?
The canonical SMILES for 4-[4-[(2S)-2-methylbutoxy]phenyl]benzonitrile is CC[C@H](C)COc1ccc(-c2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[4-[(2S)-2-methylbutoxy]phenyl]benzonitrile?
The InChIKey is WBUQBWQWNDKJJR-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H19NO/c1-3-14(2)13-20-18-10-8-17(9-11-18)16-6-4-15(12-19)5-7-16/h4-11,14H,3,13H2,1-2H3/t14-/m0/s1.
What are the key properties of 4-[4-[(2S)-2-methylbutoxy]phenyl]benzonitrile?
4-[4-[(2S)-2-methylbutoxy]phenyl]benzonitrile has a molecular weight of 265.36 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2S)-2-methylbutoxy]phenyl]benzonitrile is sourced from PubChem (CID 688216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).