3-[3-(2-aminophenoxy)-2-hydroxypropoxy]benzonitrile

C16H16N2O3 — CID 62268306

IUPAC3-[3-(2-aminophenoxy)-2-hydroxypropoxy]benzonitrile
SMILESN#Cc1cccc(OCC(O)COc2ccccc2N)c1
InChIInChI=1S/C16H16N2O3/c17-9-12-4-3-5-14(8-12)20-10-13(19)11-21-16-7-2-1-6-15(16)18/h1-8,13,19H,10-11,18H2
InChIKeyVOSNZQUMSDHFAV-UHFFFAOYSA-N
MW284.32 g/mol
LogP1.96
Rot. Bonds6

About 3-[3-(2-aminophenoxy)-2-hydroxypropoxy]benzonitrile

3-[3-(2-aminophenoxy)-2-hydroxypropoxy]benzonitrile (PubChem CID 62268306) has the molecular formula C16H16N2O3 and a molecular weight of 284.32 g/mol. Its IUPAC name is 3-[3-(2-aminophenoxy)-2-hydroxypropoxy]benzonitrile.

Molecular Properties

Compound Name3-[3-(2-aminophenoxy)-2-hydroxypropoxy]benzonitrile
PubChem CID62268306
Molecular FormulaC16H16N2O3
Molecular Weight284.32 g/mol
Exact Mass284.12
IUPAC Name3-[3-(2-aminophenoxy)-2-hydroxypropoxy]benzonitrile
SMILESN#Cc1cccc(OCC(O)COc2ccccc2N)c1
InChIInChI=1S/C16H16N2O3/c17-9-12-4-3-5-14(8-12)20-10-13(19)11-21-16-7-2-1-6-15(16)18/h1-8,13,19H,10-11,18H2
InChIKeyVOSNZQUMSDHFAV-UHFFFAOYSA-N
XLogP1.96
TPSA88.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-(2-hydroxy-3-phenoxypropoxy)benzonitrile
CID 109414644
1-(2-aminophenoxy)-3-(3-fluorophenoxy)propan-2-ol
CID 62268649
1-(2-aminophenoxy)-3-[3-(hydroxymethyl)phenoxy]propan-2-ol
CID 62267599
1-(2-aminophenoxy)-3-(4-chlorophenoxy)propan-2-ol
CID 62267239
3-(2-hydroxypropoxy)benzonitrile
CID 54593211
3-[2-hydroxy-3-[methyl(propan-2-yl)amino]propoxy]benzonitrile
CID 43288704
3-[3-(furan-2-ylmethylamino)-2-hydroxypropoxy]benzonitrile
CID 60901515
3-(3,3,3-trifluoro-2-hydroxypropoxy)benzonitrile
CID 63901285
3-(2-hydroxy-3-piperidin-1-ylpropoxy)benzonitrile
CID 43288773
3-[2-hydroxy-3-(pyrrol-1-ylamino)propoxy]benzonitrile
CID 79100947
1-(2-aminophenoxy)-3-(2-fluorophenoxy)propan-2-ol
CID 62269719
1-(2-aminophenoxy)-3-(2-iodophenoxy)propan-2-ol
CID 62268837

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-aminophenoxy)-2-hydroxypropoxy]benzonitrile?
The IUPAC name of 3-[3-(2-aminophenoxy)-2-hydroxypropoxy]benzonitrile (CID 62268306) is 3-[3-(2-aminophenoxy)-2-hydroxypropoxy]benzonitrile.
What is the SMILES notation for 3-[3-(2-aminophenoxy)-2-hydroxypropoxy]benzonitrile?
The canonical SMILES for 3-[3-(2-aminophenoxy)-2-hydroxypropoxy]benzonitrile is N#Cc1cccc(OCC(O)COc2ccccc2N)c1.
What is the InChIKey of 3-[3-(2-aminophenoxy)-2-hydroxypropoxy]benzonitrile?
The InChIKey is VOSNZQUMSDHFAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3/c17-9-12-4-3-5-14(8-12)20-10-13(19)11-21-16-7-2-1-6-15(16)18/h1-8,13,19H,10-11,18H2.
What are the key properties of 3-[3-(2-aminophenoxy)-2-hydroxypropoxy]benzonitrile?
3-[3-(2-aminophenoxy)-2-hydroxypropoxy]benzonitrile has a molecular weight of 284.32 g/mol, XLogP of 1.96, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-aminophenoxy)-2-hydroxypropoxy]benzonitrile is sourced from PubChem (CID 62268306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).