2-[[3-[[(4-hydroxy-2-methylbutan-2-yl)amino]methyl]phenoxy]methyl]benzonitrile

C20H24N2O2 — CID 111469092

IUPAC2-[[3-[[(4-hydroxy-2-methylbutan-2-yl)amino]methyl]phenoxy]methyl]benzonitrile
SMILESCC(C)(CCO)NCc1cccc(OCc2ccccc2C#N)c1
InChIInChI=1S/C20H24N2O2/c1-20(2,10-11-23)22-14-16-6-5-9-19(12-16)24-15-18-8-4-3-7-17(18)13-21/h3-9,12,22-23H,10-11,14-15H2,1-2H3
InChIKeyWLIIVCQTEUHBJD-UHFFFAOYSA-N
MW324.42 g/mol
LogP3.39
Rot. Bonds8

About 2-[[3-[[(4-hydroxy-2-methylbutan-2-yl)amino]methyl]phenoxy]methyl]benzonitrile

2-[[3-[[(4-hydroxy-2-methylbutan-2-yl)amino]methyl]phenoxy]methyl]benzonitrile (PubChem CID 111469092) has the molecular formula C20H24N2O2 and a molecular weight of 324.42 g/mol. Its IUPAC name is 2-[[3-[[(4-hydroxy-2-methylbutan-2-yl)amino]methyl]phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[3-[[(4-hydroxy-2-methylbutan-2-yl)amino]methyl]phenoxy]methyl]benzonitrile
PubChem CID111469092
Molecular FormulaC20H24N2O2
Molecular Weight324.42 g/mol
Exact Mass324.18
IUPAC Name2-[[3-[[(4-hydroxy-2-methylbutan-2-yl)amino]methyl]phenoxy]methyl]benzonitrile
SMILESCC(C)(CCO)NCc1cccc(OCc2ccccc2C#N)c1
InChIInChI=1S/C20H24N2O2/c1-20(2,10-11-23)22-14-16-6-5-9-19(12-16)24-15-18-8-4-3-7-17(18)13-21/h3-9,12,22-23H,10-11,14-15H2,1-2H3
InChIKeyWLIIVCQTEUHBJD-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
2-[[3-[(2-ethylsulfonylethylamino)methyl]phenoxy]methyl]benzonitrile
CID 119126397
2-[[3-(2-aminoethyl)phenoxy]methyl]benzonitrile
CID 54930897
2-[[3-[[(4-hydroxyoxan-4-yl)methylamino]methyl]phenoxy]methyl]benzonitrile
CID 119126398
N-[[3-[(2-chlorophenyl)methoxy]phenyl]methyl]-2-methylpropan-2-amine
CID 4721454
N-[3-[[[3-[(2-cyanophenyl)methoxy]phenyl]methylamino]methyl]phenyl]-2-(dimethylamino)acetamide
CID 86903076
2-[[3-[[6,6-dimethylhept-2-en-4-ynyl(methyl)amino]methyl]phenoxy]methyl]benzonitrile
CID 54567158
2-methyl-N-[(3-phenylmethoxyphenyl)methyl]propan-2-amine
CID 4721452
2-methyl-N-[(3-phenylmethoxyphenyl)methyl]butan-2-amine;hydrochloride
CID 17210800
2-[[3-[(1,4-dioxaspiro[4.5]decan-8-ylamino)methyl]phenoxy]methyl]benzonitrile
CID 119126366
3-methyl-3-(naphthalen-2-ylmethylamino)butan-1-ol
CID 111469119
2-[[3-[(4-fluorophenyl)methoxy]phenyl]methylamino]-2-methylpropan-1-ol
CID 4715475

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[(4-hydroxy-2-methylbutan-2-yl)amino]methyl]phenoxy]methyl]benzonitrile?
The IUPAC name of 2-[[3-[[(4-hydroxy-2-methylbutan-2-yl)amino]methyl]phenoxy]methyl]benzonitrile (CID 111469092) is 2-[[3-[[(4-hydroxy-2-methylbutan-2-yl)amino]methyl]phenoxy]methyl]benzonitrile.
What is the SMILES notation for 2-[[3-[[(4-hydroxy-2-methylbutan-2-yl)amino]methyl]phenoxy]methyl]benzonitrile?
The canonical SMILES for 2-[[3-[[(4-hydroxy-2-methylbutan-2-yl)amino]methyl]phenoxy]methyl]benzonitrile is CC(C)(CCO)NCc1cccc(OCc2ccccc2C#N)c1.
What is the InChIKey of 2-[[3-[[(4-hydroxy-2-methylbutan-2-yl)amino]methyl]phenoxy]methyl]benzonitrile?
The InChIKey is WLIIVCQTEUHBJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2/c1-20(2,10-11-23)22-14-16-6-5-9-19(12-16)24-15-18-8-4-3-7-17(18)13-21/h3-9,12,22-23H,10-11,14-15H2,1-2H3.
What are the key properties of 2-[[3-[[(4-hydroxy-2-methylbutan-2-yl)amino]methyl]phenoxy]methyl]benzonitrile?
2-[[3-[[(4-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 2-[[3-[[(4-hydroxy-2-methylbutan-2-yl)amino]methyl]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 111469092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).