3-[2-hydroxy-3-(oxan-4-ylmethylamino)propoxy]benzonitrile

C16H22N2O3 — CID 63711326

IUPAC3-[2-hydroxy-3-(oxan-4-ylmethylamino)propoxy]benzonitrile
SMILESN#Cc1cccc(OCC(O)CNCC2CCOCC2)c1
InChIInChI=1S/C16H22N2O3/c17-9-14-2-1-3-16(8-14)21-12-15(19)11-18-10-13-4-6-20-7-5-13/h1-3,8,13,15,18-19H,4-7,10-12H2
InChIKeyRPTYETYSTYSRDB-UHFFFAOYSA-N
MW290.36 g/mol
LogP1.31
Rot. Bonds7

About 3-[2-hydroxy-3-(oxan-4-ylmethylamino)propoxy]benzonitrile

3-[2-hydroxy-3-(oxan-4-ylmethylamino)propoxy]benzonitrile (PubChem CID 63711326) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 3-[2-hydroxy-3-(oxan-4-ylmethylamino)propoxy]benzonitrile.

Molecular Properties

Compound Name3-[2-hydroxy-3-(oxan-4-ylmethylamino)propoxy]benzonitrile
PubChem CID63711326
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name3-[2-hydroxy-3-(oxan-4-ylmethylamino)propoxy]benzonitrile
SMILESN#Cc1cccc(OCC(O)CNCC2CCOCC2)c1
InChIInChI=1S/C16H22N2O3/c17-9-14-2-1-3-16(8-14)21-12-15(19)11-18-10-13-4-6-20-7-5-13/h1-3,8,13,15,18-19H,4-7,10-12H2
InChIKeyRPTYETYSTYSRDB-UHFFFAOYSA-N
XLogP1.31
TPSA74.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-hydroxy-3-[(3-hydroxycyclopentyl)methylamino]propoxy]benzonitrile
CID 106129921
1-(3-chlorophenoxy)-3-(oxan-4-ylmethylamino)propan-2-ol
CID 63712910
3-[3-(cyclopentylamino)-2-hydroxypropoxy]benzonitrile
CID 60904310
3-[3-(2,2-dimethylpropylamino)-2-hydroxypropoxy]benzonitrile
CID 61166644
3-[3-(cyclopentyloxyamino)-2-hydroxypropoxy]benzonitrile
CID 83229717
3-[3-(furan-2-ylmethylamino)-2-hydroxypropoxy]benzonitrile
CID 60901515
3-(2-hydroxy-3-phenoxypropoxy)benzonitrile
CID 109414644
3-[2-hydroxy-3-(2-pyrrolidin-1-ylethylamino)propoxy]benzonitrile
CID 62640687
3-[2-hydroxy-3-[(1-methylpyrrolidin-3-yl)amino]propoxy]benzonitrile
CID 61462137
3-[2-hydroxy-3-(pyrrol-1-ylamino)propoxy]benzonitrile
CID 79100947
1-(4-methylphenoxy)-3-(oxolan-3-ylmethylamino)propan-2-ol
CID 54913976
3-[3-[cyclopropylmethyl(methyl)amino]-2-hydroxypropoxy]benzonitrile
CID 54884113

Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxy-3-(oxan-4-ylmethylamino)propoxy]benzonitrile?
The IUPAC name of 3-[2-hydroxy-3-(oxan-4-ylmethylamino)propoxy]benzonitrile (CID 63711326) is 3-[2-hydroxy-3-(oxan-4-ylmethylamino)propoxy]benzonitrile.
What is the SMILES notation for 3-[2-hydroxy-3-(oxan-4-ylmethylamino)propoxy]benzonitrile?
The canonical SMILES for 3-[2-hydroxy-3-(oxan-4-ylmethylamino)propoxy]benzonitrile is N#Cc1cccc(OCC(O)CNCC2CCOCC2)c1.
What is the InChIKey of 3-[2-hydroxy-3-(oxan-4-ylmethylamino)propoxy]benzonitrile?
The InChIKey is RPTYETYSTYSRDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c17-9-14-2-1-3-16(8-14)21-12-15(19)11-18-10-13-4-6-20-7-5-13/h1-3,8,13,15,18-19H,4-7,10-12H2.
What are the key properties of 3-[2-hydroxy-3-(oxan-4-ylmethylamino)propoxy]benzonitrile?
3-[2-hydroxy-3-(oxan-4-ylmethylamino)propoxy]benzonitrile has a molecular weight of 290.36 g/mol, XLogP of 1.31, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxy-3-(oxan-4-ylmethylamino)propoxy]benzonitrile is sourced from PubChem (CID 63711326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).