2-amino-3-(3,5-dimethoxyphenoxy)benzonitrile

C15H14N2O3 — CID 104717214

IUPAC2-amino-3-(3,5-dimethoxyphenoxy)benzonitrile
SMILESCOc1cc(OC)cc(Oc2cccc(C#N)c2N)c1
InChIInChI=1S/C15H14N2O3/c1-18-11-6-12(19-2)8-13(7-11)20-14-5-3-4-10(9-16)15(14)17/h3-8H,17H2,1-2H3
InChIKeyQORNDHCLBPCOPA-UHFFFAOYSA-N
MW270.29 g/mol
LogP2.95
Rot. Bonds4

About 2-amino-3-(3,5-dimethoxyphenoxy)benzonitrile

2-amino-3-(3,5-dimethoxyphenoxy)benzonitrile (PubChem CID 104717214) has the molecular formula C15H14N2O3 and a molecular weight of 270.29 g/mol. Its IUPAC name is 2-amino-3-(3,5-dimethoxyphenoxy)benzonitrile.

Molecular Properties

Compound Name2-amino-3-(3,5-dimethoxyphenoxy)benzonitrile
PubChem CID104717214
Molecular FormulaC15H14N2O3
Molecular Weight270.29 g/mol
Exact Mass270.10
IUPAC Name2-amino-3-(3,5-dimethoxyphenoxy)benzonitrile
SMILESCOc1cc(OC)cc(Oc2cccc(C#N)c2N)c1
InChIInChI=1S/C15H14N2O3/c1-18-11-6-12(19-2)8-13(7-11)20-14-5-3-4-10(9-16)15(14)17/h3-8H,17H2,1-2H3
InChIKeyQORNDHCLBPCOPA-UHFFFAOYSA-N
XLogP2.95
TPSA77.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 52.95
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-(2-methoxyphenoxy)benzonitrile
CID 104717142
3-(2-amino-3-ethoxyphenoxy)-5-methoxybenzonitrile
CID 103566387
2-amino-3-(3-tert-butylphenoxy)benzonitrile
CID 104717204
2-amino-3-[3-(dimethylamino)phenoxy]benzonitrile
CID 104717231
2-amino-3-(2,3,5-trimethylphenoxy)benzonitrile
CID 104717183
3-(2-amino-3-chlorophenoxy)-5-methoxybenzamide
CID 103566422
4-bromo-2-(3,5-dimethoxyphenoxy)benzonitrile
CID 23431864
2-amino-3-(2-chlorophenoxy)benzonitrile
CID 104717133
4-(2-amino-3-cyanophenoxy)benzamide
CID 104717169
2-amino-3-ethoxybenzonitrile
CID 82014474
4-(2-amino-3-methylphenoxy)-2-fluorobenzonitrile
CID 114041417
2-(4-amino-3-methoxyphenoxy)benzonitrile
CID 63677591

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(3,5-dimethoxyphenoxy)benzonitrile?
The IUPAC name of 2-amino-3-(3,5-dimethoxyphenoxy)benzonitrile (CID 104717214) is 2-amino-3-(3,5-dimethoxyphenoxy)benzonitrile.
What is the SMILES notation for 2-amino-3-(3,5-dimethoxyphenoxy)benzonitrile?
The canonical SMILES for 2-amino-3-(3,5-dimethoxyphenoxy)benzonitrile is COc1cc(OC)cc(Oc2cccc(C#N)c2N)c1.
What is the InChIKey of 2-amino-3-(3,5-dimethoxyphenoxy)benzonitrile?
The InChIKey is QORNDHCLBPCOPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3/c1-18-11-6-12(19-2)8-13(7-11)20-14-5-3-4-10(9-16)15(14)17/h3-8H,17H2,1-2H3.
What are the key properties of 2-amino-3-(3,5-dimethoxyphenoxy)benzonitrile?
2-amino-3-(3,5-dimethoxyphenoxy)benzonitrile has a molecular weight of 270.29 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(3,5-dimethoxyphenoxy)benzonitrile is sourced from PubChem (CID 104717214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).