2-[2-hydroxy-3-[methyl(oxan-4-yl)amino]propoxy]benzonitrile

C16H22N2O3 — CID 43611126

IUPAC2-[2-hydroxy-3-[methyl(oxan-4-yl)amino]propoxy]benzonitrile
SMILESCN(CC(O)COc1ccccc1C#N)C1CCOCC1
InChIInChI=1S/C16H22N2O3/c1-18(14-6-8-20-9-7-14)11-15(19)12-21-16-5-3-2-4-13(16)10-17/h2-5,14-15,19H,6-9,11-12H2,1H3
InChIKeyKNYGZMBYBBIXFZ-UHFFFAOYSA-N
MW290.36 g/mol
LogP1.41
Rot. Bonds6

About 2-[2-hydroxy-3-[methyl(oxan-4-yl)amino]propoxy]benzonitrile

2-[2-hydroxy-3-[methyl(oxan-4-yl)amino]propoxy]benzonitrile (PubChem CID 43611126) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 2-[2-hydroxy-3-[methyl(oxan-4-yl)amino]propoxy]benzonitrile.

Molecular Properties

Compound Name2-[2-hydroxy-3-[methyl(oxan-4-yl)amino]propoxy]benzonitrile
PubChem CID43611126
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name2-[2-hydroxy-3-[methyl(oxan-4-yl)amino]propoxy]benzonitrile
SMILESCN(CC(O)COc1ccccc1C#N)C1CCOCC1
InChIInChI=1S/C16H22N2O3/c1-18(14-6-8-20-9-7-14)11-15(19)12-21-16-5-3-2-4-13(16)10-17/h2-5,14-15,19H,6-9,11-12H2,1H3
InChIKeyKNYGZMBYBBIXFZ-UHFFFAOYSA-N
XLogP1.41
TPSA65.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[cyclobutylmethyl(methyl)amino]-2-hydroxypropoxy]benzonitrile
CID 62861669
2-[3-(dipropylamino)-2-hydroxypropoxy]benzonitrile
CID 43288624
2-[2-hydroxy-3-(oxan-3-ylamino)propoxy]benzonitrile
CID 63363298
1-[cyclohexyl(methyl)amino]-3-(2-fluorophenoxy)propan-2-ol chloride
CID 53350472
2-[2-hydroxy-3-(oxiran-2-ylmethoxy)propoxy]benzonitrile
CID 156510989
2-[2-hydroxy-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propoxy]benzonitrile
CID 66391718
2-[3-[cyclopropyl(methyl)amino]propoxy]benzonitrile
CID 43288957
2-[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propoxy]benzonitrile
CID 154193939
1-[cyclohexyl(methyl)amino]-3-(2-propan-2-ylphenoxy)propan-2-ol chloride
CID 46863798
1-[cyclobutyl(methyl)amino]-3-phenoxypropan-2-ol
CID 111488962
2-[3-[[(1S)-1-cyclopentylethyl]amino]-2-hydroxypropoxy]benzonitrile
CID 81390213
4-[3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy]benzonitrile
CID 43213548

Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxy-3-[methyl(oxan-4-yl)amino]propoxy]benzonitrile?
The IUPAC name of 2-[2-hydroxy-3-[methyl(oxan-4-yl)amino]propoxy]benzonitrile (CID 43611126) is 2-[2-hydroxy-3-[methyl(oxan-4-yl)amino]propoxy]benzonitrile.
What is the SMILES notation for 2-[2-hydroxy-3-[methyl(oxan-4-yl)amino]propoxy]benzonitrile?
The canonical SMILES for 2-[2-hydroxy-3-[methyl(oxan-4-yl)amino]propoxy]benzonitrile is CN(CC(O)COc1ccccc1C#N)C1CCOCC1.
What is the InChIKey of 2-[2-hydroxy-3-[methyl(oxan-4-yl)amino]propoxy]benzonitrile?
The InChIKey is KNYGZMBYBBIXFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-18(14-6-8-20-9-7-14)11-15(19)12-21-16-5-3-2-4-13(16)10-17/h2-5,14-15,19H,6-9,11-12H2,1H3.
What are the key properties of 2-[2-hydroxy-3-[methyl(oxan-4-yl)amino]propoxy]benzonitrile?
2-[2-hydroxy-3-[methyl(oxan-4-yl)amino]propoxy]benzonitrile has a molecular weight of 290.36 g/mol, XLogP of 1.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxy-3-[methyl(oxan-4-yl)amino]propoxy]benzonitrile is sourced from PubChem (CID 43611126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).