3-[[3-[[(1-hydroxy-2-methylbutan-2-yl)amino]methyl]phenoxy]methyl]benzonitrile

C20H24N2O2 — CID 111440156

IUPAC3-[[3-[[(1-hydroxy-2-methylbutan-2-yl)amino]methyl]phenoxy]methyl]benzonitrile
SMILESCCC(C)(CO)NCc1cccc(OCc2cccc(C#N)c2)c1
InChIInChI=1S/C20H24N2O2/c1-3-20(2,15-23)22-13-17-7-5-9-19(11-17)24-14-18-8-4-6-16(10-18)12-21/h4-11,22-23H,3,13-15H2,1-2H3
InChIKeyJGKTWAGGOLJLIN-UHFFFAOYSA-N
MW324.42 g/mol
LogP3.39
Rot. Bonds8

About 3-[[3-[[(1-hydroxy-2-methylbutan-2-yl)amino]methyl]phenoxy]methyl]benzonitrile

3-[[3-[[(1-hydroxy-2-methylbutan-2-yl)amino]methyl]phenoxy]methyl]benzonitrile (PubChem CID 111440156) has the molecular formula C20H24N2O2 and a molecular weight of 324.42 g/mol. Its IUPAC name is 3-[[3-[[(1-hydroxy-2-methylbutan-2-yl)amino]methyl]phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[3-[[(1-hydroxy-2-methylbutan-2-yl)amino]methyl]phenoxy]methyl]benzonitrile
PubChem CID111440156
Molecular FormulaC20H24N2O2
Molecular Weight324.42 g/mol
Exact Mass324.18
IUPAC Name3-[[3-[[(1-hydroxy-2-methylbutan-2-yl)amino]methyl]phenoxy]methyl]benzonitrile
SMILESCCC(C)(CO)NCc1cccc(OCc2cccc(C#N)c2)c1
InChIInChI=1S/C20H24N2O2/c1-3-20(2,15-23)22-13-17-7-5-9-19(11-17)24-14-18-8-4-6-16(10-18)12-21/h4-11,22-23H,3,13-15H2,1-2H3
InChIKeyJGKTWAGGOLJLIN-UHFFFAOYSA-N
XLogP3.39
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[3-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]benzonitrile
CID 111112632
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CID 119128637
3-[[3-(hydroxymethyl)phenoxy]methyl]benzonitrile
CID 28561914
3-[[3-(hydroxymethyl)pentan-3-ylamino]methyl]benzonitrile
CID 62519067
3-[(3-tert-butylphenoxy)methyl]benzonitrile
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2-[[3-[(4-fluorophenyl)methoxy]phenyl]methylamino]-2-methylpropan-1-ol
CID 4715475
3-[[4-(methylamino)phenoxy]methyl]benzonitrile
CID 61026564
2-[3-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]phenoxy]acetonitrile
CID 107865037
3-[[3-[[(1-hydroxycycloheptyl)methylamino]methyl]phenoxy]methyl]benzonitrile
CID 166209562
3-[(3,5-ditert-butyl-4-hydroxyphenoxy)methyl]benzonitrile
CID 15027732
3-[[4-[(propan-2-ylamino)methyl]phenoxy]methyl]benzonitrile
CID 60878569
3-[(3-aminophenoxy)methyl]benzonitrile
CID 16795875

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[[(1-hydroxy-2-methylbutan-2-yl)amino]methyl]phenoxy]methyl]benzonitrile?
The IUPAC name of 3-[[3-[[(1-hydroxy-2-methylbutan-2-yl)amino]methyl]phenoxy]methyl]benzonitrile (CID 111440156) is 3-[[3-[[(1-hydroxy-2-methylbutan-2-yl)amino]methyl]phenoxy]methyl]benzonitrile.
What is the SMILES notation for 3-[[3-[[(1-hydroxy-2-methylbutan-2-yl)amino]methyl]phenoxy]methyl]benzonitrile?
The canonical SMILES for 3-[[3-[[(1-hydroxy-2-methylbutan-2-yl)amino]methyl]phenoxy]methyl]benzonitrile is CCC(C)(CO)NCc1cccc(OCc2cccc(C#N)c2)c1.
What is the InChIKey of 3-[[3-[[(1-hydroxy-2-methylbutan-2-yl)amino]methyl]phenoxy]methyl]benzonitrile?
The InChIKey is JGKTWAGGOLJLIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2/c1-3-20(2,15-23)22-13-17-7-5-9-19(11-17)24-14-18-8-4-6-16(10-18)12-21/h4-11,22-23H,3,13-15H2,1-2H3.
What are the key properties of 3-[[3-[[(1-hydroxy-2-methylbutan-2-yl)amino]methyl]phenoxy]methyl]benzonitrile?
3-[[3-[[(1-hydroxy-2-methylbutan-2-yl)amino]methyl]phenoxy]methyl]benzonitrile has a molecular weight of 324.42 g/mol, XLogP of 3.39, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[[(1-hydroxy-2-methylbutan-2-yl)amino]methyl]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 111440156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).