2-[4-[[(2-hydroxy-4-methoxy-2-methylbutyl)amino]methyl]phenoxy]acetonitrile

C15H22N2O3 — CID 106249817

IUPAC2-[4-[[(2-hydroxy-4-methoxy-2-methylbutyl)amino]methyl]phenoxy]acetonitrile
SMILESCOCCC(C)(O)CNCc1ccc(OCC#N)cc1
InChIInChI=1S/C15H22N2O3/c1-15(18,7-9-19-2)12-17-11-13-3-5-14(6-4-13)20-10-8-16/h3-6,17-18H,7,9-12H2,1-2H3
InChIKeyZVEWHUIBGOVSBT-UHFFFAOYSA-N
MW278.35 g/mol
LogP1.47
Rot. Bonds9

About 2-[4-[[(2-hydroxy-4-methoxy-2-methylbutyl)amino]methyl]phenoxy]acetonitrile

2-[4-[[(2-hydroxy-4-methoxy-2-methylbutyl)amino]methyl]phenoxy]acetonitrile (PubChem CID 106249817) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 2-[4-[[(2-hydroxy-4-methoxy-2-methylbutyl)amino]methyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-[[(2-hydroxy-4-methoxy-2-methylbutyl)amino]methyl]phenoxy]acetonitrile
PubChem CID106249817
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name2-[4-[[(2-hydroxy-4-methoxy-2-methylbutyl)amino]methyl]phenoxy]acetonitrile
SMILESCOCCC(C)(O)CNCc1ccc(OCC#N)cc1
InChIInChI=1S/C15H22N2O3/c1-15(18,7-9-19-2)12-17-11-13-3-5-14(6-4-13)20-10-8-16/h3-6,17-18H,7,9-12H2,1-2H3
InChIKeyZVEWHUIBGOVSBT-UHFFFAOYSA-N
XLogP1.47
TPSA74.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-[[(2-hydroxy-4-methoxy-2-methylbutyl)amino]methyl]phenoxy]acetonitrile with MolForge

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Related Compounds

4-methoxy-2-methyl-1-[[4-(2-methylpropyl)phenyl]methylamino]butan-2-ol
CID 103748411
2-[4-[[[3-(dimethylamino)-2,2-dimethylpropyl]amino]methyl]phenoxy]acetonitrile
CID 43220892
4-[4-[(2-methoxyethylamino)methyl]phenoxy]-2-methylbutan-2-ol
CID 79360226
2-[4-(2-methoxyethyl)phenoxy]acetonitrile
CID 43237929
2-[3-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]phenoxy]acetonitrile
CID 66169023
2,6-dibromo-4-[[(2-hydroxy-4-methoxy-2-methylbutyl)amino]methyl]phenol
CID 106250300
2-[4-[(prop-2-ynylamino)methyl]phenoxy]acetonitrile
CID 43221239
4-[[(2-hydroxy-4-methoxy-2-methylbutyl)amino]methyl]-3-methylbenzonitrile
CID 106253911
3-[[4-(cyanomethoxy)phenyl]methylamino]propanenitrile
CID 43221535
1-[(1-ethylpyrrol-3-yl)methylamino]-4-methoxy-2-methylbutan-2-ol
CID 103270503
4-methoxy-2-methyl-1-[(2-methylpyrimidin-4-yl)methylamino]butan-2-ol
CID 114164015
2-[4-[(1-hydroxypropan-2-ylamino)methyl]phenoxy]acetonitrile
CID 43776316

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(2-hydroxy-4-methoxy-2-methylbutyl)amino]methyl]phenoxy]acetonitrile?
The IUPAC name of 2-[4-[[(2-hydroxy-4-methoxy-2-methylbutyl)amino]methyl]phenoxy]acetonitrile (CID 106249817) is 2-[4-[[(2-hydroxy-4-methoxy-2-methylbutyl)amino]methyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[4-[[(2-hydroxy-4-methoxy-2-methylbutyl)amino]methyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[4-[[(2-hydroxy-4-methoxy-2-methylbutyl)amino]methyl]phenoxy]acetonitrile is COCCC(C)(O)CNCc1ccc(OCC#N)cc1.
What is the InChIKey of 2-[4-[[(2-hydroxy-4-methoxy-2-methylbutyl)amino]methyl]phenoxy]acetonitrile?
The InChIKey is ZVEWHUIBGOVSBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-15(18,7-9-19-2)12-17-11-13-3-5-14(6-4-13)20-10-8-16/h3-6,17-18H,7,9-12H2,1-2H3.
What are the key properties of 2-[4-[[(2-hydroxy-4-methoxy-2-methylbutyl)amino]methyl]phenoxy]acetonitrile?
2-[4-[[(2-hydroxy-4-methoxy-2-methylbutyl)amino]methyl]phenoxy]acetonitrile has a molecular weight of 278.35 g/mol, XLogP of 1.47, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(2-hydroxy-4-methoxy-2-methylbutyl)amino]methyl]phenoxy]acetonitrile is sourced from PubChem (CID 106249817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).