3-[5-amino-2-(3-chlorophenyl)phenoxy]benzonitrile

C19H13ClN2O — CID 123782537

IUPAC3-[5-amino-2-(3-chlorophenyl)phenoxy]benzonitrile
SMILESN#Cc1cccc(Oc2cc(N)ccc2-c2cccc(Cl)c2)c1
InChIInChI=1S/C19H13ClN2O/c20-15-5-2-4-14(10-15)18-8-7-16(22)11-19(18)23-17-6-1-3-13(9-17)12-21/h1-11H,22H2
InChIKeyCSGKLCJKIHFRSA-UHFFFAOYSA-N
MW320.78 g/mol
LogP5.25
Rot. Bonds3

About 3-[5-amino-2-(3-chlorophenyl)phenoxy]benzonitrile

3-[5-amino-2-(3-chlorophenyl)phenoxy]benzonitrile (PubChem CID 123782537) has the molecular formula C19H13ClN2O and a molecular weight of 320.78 g/mol. Its IUPAC name is 3-[5-amino-2-(3-chlorophenyl)phenoxy]benzonitrile.

Molecular Properties

Compound Name3-[5-amino-2-(3-chlorophenyl)phenoxy]benzonitrile
PubChem CID123782537
Molecular FormulaC19H13ClN2O
Molecular Weight320.78 g/mol
Exact Mass320.07
IUPAC Name3-[5-amino-2-(3-chlorophenyl)phenoxy]benzonitrile
SMILESN#Cc1cccc(Oc2cc(N)ccc2-c2cccc(Cl)c2)c1
InChIInChI=1S/C19H13ClN2O/c20-15-5-2-4-14(10-15)18-8-7-16(22)11-19(18)23-17-6-1-3-13(9-17)12-21/h1-11H,22H2
InChIKeyCSGKLCJKIHFRSA-UHFFFAOYSA-N
XLogP5.25
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.78
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[5-amino-2-(3,5-difluorophenyl)phenoxy]benzonitrile
CID 123333877
calcium;3-(4-amino-2-chlorophenoxy)benzonitrile;dichloride
CID 172810824
4-(3-aminophenyl)-3-phenoxyaniline
CID 68785686
3-(2,5-dichlorophenoxy)benzonitrile
CID 86153533
3-(2-chlorophenoxy)benzonitrile
CID 22148146
3-chloro-4-(3-cyanophenoxy)benzonitrile
CID 55179484
5-amino-2-(3-cyanophenoxy)benzenesulfonamide
CID 78985266
3-(4-amino-5-chloro-2-methylphenoxy)benzonitrile
CID 113334441
3-[2-(3-chlorophenoxy)ethoxy]benzonitrile
CID 43213521
3-(2-amino-3-bromophenoxy)benzonitrile
CID 170702744
3-[(4-amino-6-chloro-2-pyridinyl)oxy]benzonitrile
CID 114070670
3-(5-chloro-2-nitrophenoxy)benzonitrile
CID 102818094

Frequently Asked Questions

What is the IUPAC name of 3-[5-amino-2-(3-chlorophenyl)phenoxy]benzonitrile?
The IUPAC name of 3-[5-amino-2-(3-chlorophenyl)phenoxy]benzonitrile (CID 123782537) is 3-[5-amino-2-(3-chlorophenyl)phenoxy]benzonitrile.
What is the SMILES notation for 3-[5-amino-2-(3-chlorophenyl)phenoxy]benzonitrile?
The canonical SMILES for 3-[5-amino-2-(3-chlorophenyl)phenoxy]benzonitrile is N#Cc1cccc(Oc2cc(N)ccc2-c2cccc(Cl)c2)c1.
What is the InChIKey of 3-[5-amino-2-(3-chlorophenyl)phenoxy]benzonitrile?
The InChIKey is CSGKLCJKIHFRSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN2O/c20-15-5-2-4-14(10-15)18-8-7-16(22)11-19(18)23-17-6-1-3-13(9-17)12-21/h1-11H,22H2.
What are the key properties of 3-[5-amino-2-(3-chlorophenyl)phenoxy]benzonitrile?
3-[5-amino-2-(3-chlorophenyl)phenoxy]benzonitrile has a molecular weight of 320.78 g/mol, XLogP of 5.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-amino-2-(3-chlorophenyl)phenoxy]benzonitrile is sourced from PubChem (CID 123782537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).