3-(2-amino-3-ethoxyphenoxy)-5-methoxybenzonitrile

C16H16N2O3 — CID 103566387

IUPAC3-(2-amino-3-ethoxyphenoxy)-5-methoxybenzonitrile
SMILESCCOc1cccc(Oc2cc(C#N)cc(OC)c2)c1N
InChIInChI=1S/C16H16N2O3/c1-3-20-14-5-4-6-15(16(14)18)21-13-8-11(10-17)7-12(9-13)19-2/h4-9H,3,18H2,1-2H3
InChIKeyHSOYYCQNAUSDGV-UHFFFAOYSA-N
MW284.32 g/mol
LogP3.34
Rot. Bonds5

About 3-(2-amino-3-ethoxyphenoxy)-5-methoxybenzonitrile

3-(2-amino-3-ethoxyphenoxy)-5-methoxybenzonitrile (PubChem CID 103566387) has the molecular formula C16H16N2O3 and a molecular weight of 284.32 g/mol. Its IUPAC name is 3-(2-amino-3-ethoxyphenoxy)-5-methoxybenzonitrile.

Molecular Properties

Compound Name3-(2-amino-3-ethoxyphenoxy)-5-methoxybenzonitrile
PubChem CID103566387
Molecular FormulaC16H16N2O3
Molecular Weight284.32 g/mol
Exact Mass284.12
IUPAC Name3-(2-amino-3-ethoxyphenoxy)-5-methoxybenzonitrile
SMILESCCOc1cccc(Oc2cc(C#N)cc(OC)c2)c1N
InChIInChI=1S/C16H16N2O3/c1-3-20-14-5-4-6-15(16(14)18)21-13-8-11(10-17)7-12(9-13)19-2/h4-9H,3,18H2,1-2H3
InChIKeyHSOYYCQNAUSDGV-UHFFFAOYSA-N
XLogP3.34
TPSA77.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-(3,5-dimethoxyphenoxy)benzonitrile
CID 104717214
3-(2-ethoxyphenoxy)-5-methoxyaniline
CID 80748914
3-(5-amino-6-ethoxypyrimidin-4-yl)oxy-5-methoxybenzonitrile
CID 103566343
2-amino-3-ethoxybenzonitrile
CID 82014474
3-(3-amino-5-methoxyphenoxy)-5-methoxybenzonitrile
CID 103566372
2-ethoxy-6-(4-fluorophenoxy)aniline
CID 113392806
3-(2-amino-6-chlorophenoxy)-5-methoxybenzonitrile
CID 103566366
3-(3-ethoxyphenoxy)-5-methoxyaniline
CID 80748304
3-(4-amino-3-methoxyphenoxy)-5-methoxybenzonitrile
CID 103566398
3-(4-amino-2-chlorophenoxy)-5-methoxybenzonitrile
CID 103566323
3-(3-ethoxyphenoxy)benzonitrile
CID 66843791
3-(2,6-dimethoxyphenoxy)-5-ethoxyaniline
CID 80752576

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-3-ethoxyphenoxy)-5-methoxybenzonitrile?
The IUPAC name of 3-(2-amino-3-ethoxyphenoxy)-5-methoxybenzonitrile (CID 103566387) is 3-(2-amino-3-ethoxyphenoxy)-5-methoxybenzonitrile.
What is the SMILES notation for 3-(2-amino-3-ethoxyphenoxy)-5-methoxybenzonitrile?
The canonical SMILES for 3-(2-amino-3-ethoxyphenoxy)-5-methoxybenzonitrile is CCOc1cccc(Oc2cc(C#N)cc(OC)c2)c1N.
What is the InChIKey of 3-(2-amino-3-ethoxyphenoxy)-5-methoxybenzonitrile?
The InChIKey is HSOYYCQNAUSDGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3/c1-3-20-14-5-4-6-15(16(14)18)21-13-8-11(10-17)7-12(9-13)19-2/h4-9H,3,18H2,1-2H3.
What are the key properties of 3-(2-amino-3-ethoxyphenoxy)-5-methoxybenzonitrile?
3-(2-amino-3-ethoxyphenoxy)-5-methoxybenzonitrile has a molecular weight of 284.32 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-3-ethoxyphenoxy)-5-methoxybenzonitrile is sourced from PubChem (CID 103566387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).