3-(2-amino-3-propoxyphenoxy)-4-methylbenzonitrile

C17H18N2O2 — CID 107655206

IUPAC3-(2-amino-3-propoxyphenoxy)-4-methylbenzonitrile
SMILESCCCOc1cccc(Oc2cc(C#N)ccc2C)c1N
InChIInChI=1S/C17H18N2O2/c1-3-9-20-14-5-4-6-15(17(14)19)21-16-10-13(11-18)8-7-12(16)2/h4-8,10H,3,9,19H2,1-2H3
InChIKeyIHMBAUGQRMYXFB-UHFFFAOYSA-N
MW282.34 g/mol
LogP4.03
Rot. Bonds5

About 3-(2-amino-3-propoxyphenoxy)-4-methylbenzonitrile

3-(2-amino-3-propoxyphenoxy)-4-methylbenzonitrile (PubChem CID 107655206) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is 3-(2-amino-3-propoxyphenoxy)-4-methylbenzonitrile.

Molecular Properties

Compound Name3-(2-amino-3-propoxyphenoxy)-4-methylbenzonitrile
PubChem CID107655206
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Name3-(2-amino-3-propoxyphenoxy)-4-methylbenzonitrile
SMILESCCCOc1cccc(Oc2cc(C#N)ccc2C)c1N
InChIInChI=1S/C17H18N2O2/c1-3-9-20-14-5-4-6-15(17(14)19)21-16-10-13(11-18)8-7-12(16)2/h4-8,10H,3,9,19H2,1-2H3
InChIKeyIHMBAUGQRMYXFB-UHFFFAOYSA-N
XLogP4.03
TPSA68.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(3-aminophenyl)propoxy]-4-methylbenzonitrile
CID 107658274
3-(5-amino-6-ethoxypyrimidin-4-yl)oxy-4-methylbenzonitrile
CID 107655267
3-aminooxy-4-methylbenzonitrile
CID 130500377
3-[2-(bromomethyl)phenoxy]-4-methylbenzonitrile
CID 107659206
4-methyl-3-pyrimidin-2-yloxybenzonitrile
CID 70098309
4-hydroxy-3-propoxybenzonitrile
CID 142309388
4-amino-3-(2,5-dimethylphenoxy)benzonitrile
CID 113444292
4-(2-amino-3-methylphenoxy)-3-fluorobenzonitrile
CID 43657243
3-(6-chlorohexoxy)-4-methylbenzonitrile
CID 107657561
3-(9-bromononoxy)-4-methylbenzonitrile
CID 107657579
3-(5-cyano-2-methylphenoxy)propane-1-sulfonamide
CID 107661811
3-(2-amino-4-bromophenoxy)-4-methylbenzonitrile
CID 107655195

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-3-propoxyphenoxy)-4-methylbenzonitrile?
The IUPAC name of 3-(2-amino-3-propoxyphenoxy)-4-methylbenzonitrile (CID 107655206) is 3-(2-amino-3-propoxyphenoxy)-4-methylbenzonitrile.
What is the SMILES notation for 3-(2-amino-3-propoxyphenoxy)-4-methylbenzonitrile?
The canonical SMILES for 3-(2-amino-3-propoxyphenoxy)-4-methylbenzonitrile is CCCOc1cccc(Oc2cc(C#N)ccc2C)c1N.
What is the InChIKey of 3-(2-amino-3-propoxyphenoxy)-4-methylbenzonitrile?
The InChIKey is IHMBAUGQRMYXFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2/c1-3-9-20-14-5-4-6-15(17(14)19)21-16-10-13(11-18)8-7-12(16)2/h4-8,10H,3,9,19H2,1-2H3.
What are the key properties of 3-(2-amino-3-propoxyphenoxy)-4-methylbenzonitrile?
3-(2-amino-3-propoxyphenoxy)-4-methylbenzonitrile has a molecular weight of 282.34 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-3-propoxyphenoxy)-4-methylbenzonitrile is sourced from PubChem (CID 107655206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).