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

C19H22N2O2 — CID 111112632

IUPAC3-[[3-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]benzonitrile
SMILESCC(C)(CO)NCc1cccc(OCc2cccc(C#N)c2)c1
InChIInChI=1S/C19H22N2O2/c1-19(2,14-22)21-12-16-6-4-8-18(10-16)23-13-17-7-3-5-15(9-17)11-20/h3-10,21-22H,12-14H2,1-2H3
InChIKeyXITJULICWRPKAM-UHFFFAOYSA-N
MW310.40 g/mol
LogP3.00
Rot. Bonds7

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

3-[[3-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]benzonitrile (PubChem CID 111112632) has the molecular formula C19H22N2O2 and a molecular weight of 310.40 g/mol. Its IUPAC name is 3-[[3-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[3-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]benzonitrile
PubChem CID111112632
Molecular FormulaC19H22N2O2
Molecular Weight310.40 g/mol
Exact Mass310.17
IUPAC Name3-[[3-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]benzonitrile
SMILESCC(C)(CO)NCc1cccc(OCc2cccc(C#N)c2)c1
InChIInChI=1S/C19H22N2O2/c1-19(2,14-22)21-12-16-6-4-8-18(10-16)23-13-17-7-3-5-15(9-17)11-20/h3-10,21-22H,12-14H2,1-2H3
InChIKeyXITJULICWRPKAM-UHFFFAOYSA-N
XLogP3.00
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[3-[[(1-hydroxy-2-methylbutan-2-yl)amino]methyl]phenoxy]methyl]benzonitrile
CID 111440156
3-[[3-[[(2-hydroxy-2-methylpropyl)amino]methyl]phenoxy]methyl]benzonitrile
CID 119128637
3-[[3-(hydroxymethyl)phenoxy]methyl]benzonitrile
CID 28561914
2-[[3-[(4-fluorophenyl)methoxy]phenyl]methylamino]-2-methylpropan-1-ol
CID 4715475
3-[(3-tert-butylphenoxy)methyl]benzonitrile
CID 43238316
2-[[3-[[(4-hydroxy-2-methylbutan-2-yl)amino]methyl]phenoxy]methyl]benzonitrile
CID 111469092
3-[[3-(hydroxymethyl)pentan-3-ylamino]methyl]benzonitrile
CID 62519067
3-[[3-[[(1-hydroxycycloheptyl)methylamino]methyl]phenoxy]methyl]benzonitrile
CID 166209562
3-[(3,5-ditert-butyl-4-hydroxyphenoxy)methyl]benzonitrile
CID 15027732
3-[(3-aminophenoxy)methyl]benzonitrile
CID 16795875
2-methyl-N-[(3-phenylmethoxyphenyl)methyl]propan-2-amine
CID 4721452
2-methyl-N-[(3-phenylmethoxyphenyl)methyl]butan-2-amine;hydrochloride
CID 17210800

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]benzonitrile?
The IUPAC name of 3-[[3-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]benzonitrile (CID 111112632) is 3-[[3-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]benzonitrile.
What is the SMILES notation for 3-[[3-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]benzonitrile?
The canonical SMILES for 3-[[3-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]benzonitrile is CC(C)(CO)NCc1cccc(OCc2cccc(C#N)c2)c1.
What is the InChIKey of 3-[[3-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]benzonitrile?
The InChIKey is XITJULICWRPKAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2/c1-19(2,14-22)21-12-16-6-4-8-18(10-16)23-13-17-7-3-5-15(9-17)11-20/h3-10,21-22H,12-14H2,1-2H3.
What are the key properties of 3-[[3-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]benzonitrile?
3-[[3-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]benzonitrile has a molecular weight of 310.40 g/mol, XLogP of 3.00, 7 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-methylpropan-2-yl)amino]methyl]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 111112632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).