3-[(3-tert-butylphenoxy)methyl]benzonitrile

C18H19NO — CID 43238316

IUPAC3-[(3-tert-butylphenoxy)methyl]benzonitrile
SMILESCC(C)(C)c1cccc(OCc2cccc(C#N)c2)c1
InChIInChI=1S/C18H19NO/c1-18(2,3)16-8-5-9-17(11-16)20-13-15-7-4-6-14(10-15)12-19/h4-11H,13H2,1-3H3
InChIKeyRXMYIHLDPUTJRU-UHFFFAOYSA-N
MW265.36 g/mol
LogP4.43
Rot. Bonds3

About 3-[(3-tert-butylphenoxy)methyl]benzonitrile

3-[(3-tert-butylphenoxy)methyl]benzonitrile (PubChem CID 43238316) has the molecular formula C18H19NO and a molecular weight of 265.36 g/mol. Its IUPAC name is 3-[(3-tert-butylphenoxy)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(3-tert-butylphenoxy)methyl]benzonitrile
PubChem CID43238316
Molecular FormulaC18H19NO
Molecular Weight265.36 g/mol
Exact Mass265.15
IUPAC Name3-[(3-tert-butylphenoxy)methyl]benzonitrile
SMILESCC(C)(C)c1cccc(OCc2cccc(C#N)c2)c1
InChIInChI=1S/C18H19NO/c1-18(2,3)16-8-5-9-17(11-16)20-13-15-7-4-6-14(10-15)12-19/h4-11H,13H2,1-3H3
InChIKeyRXMYIHLDPUTJRU-UHFFFAOYSA-N
XLogP4.43
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(3,5-ditert-butyl-4-hydroxyphenoxy)methyl]benzonitrile
CID 15027732
3-[(3-aminophenoxy)methyl]benzonitrile
CID 16795875
3-[[3-(hydroxymethyl)phenoxy]methyl]benzonitrile
CID 28561914
3-[[3-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]benzonitrile
CID 111112632
3-[[3-[[(2-hydroxy-2-methylpropyl)amino]methyl]phenoxy]methyl]benzonitrile
CID 119128637
3-[[3-[(1S)-1-aminoethyl]phenoxy]methyl]benzonitrile
CID 55190628
3-[(3-fluorophenyl)methoxy]benzonitrile
CID 27108743
3-[[4-(methylamino)phenoxy]methyl]benzonitrile
CID 61026564
3-[[3-[[(1-hydroxy-2-methylbutan-2-yl)amino]methyl]phenoxy]methyl]benzonitrile
CID 111440156
3-[(3,5-difluorophenoxy)methyl]benzonitrile
CID 62784850
ethane;4-[[3-(phenoxymethyl)phenyl]methoxy]benzonitrile
CID 91060810
3-[[5,11,17,23-tetratert-butyl-27-[(3-cyanophenyl)methoxy]-26,28-dihydroxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxymethyl]benzonitrile
CID 15866063

Frequently Asked Questions

What is the IUPAC name of 3-[(3-tert-butylphenoxy)methyl]benzonitrile?
The IUPAC name of 3-[(3-tert-butylphenoxy)methyl]benzonitrile (CID 43238316) is 3-[(3-tert-butylphenoxy)methyl]benzonitrile.
What is the SMILES notation for 3-[(3-tert-butylphenoxy)methyl]benzonitrile?
The canonical SMILES for 3-[(3-tert-butylphenoxy)methyl]benzonitrile is CC(C)(C)c1cccc(OCc2cccc(C#N)c2)c1.
What is the InChIKey of 3-[(3-tert-butylphenoxy)methyl]benzonitrile?
The InChIKey is RXMYIHLDPUTJRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO/c1-18(2,3)16-8-5-9-17(11-16)20-13-15-7-4-6-14(10-15)12-19/h4-11H,13H2,1-3H3.
What are the key properties of 3-[(3-tert-butylphenoxy)methyl]benzonitrile?
3-[(3-tert-butylphenoxy)methyl]benzonitrile has a molecular weight of 265.36 g/mol, XLogP of 4.43, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-tert-butylphenoxy)methyl]benzonitrile is sourced from PubChem (CID 43238316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).