3-(4-amino-5-chloro-2-methylphenoxy)benzonitrile

C14H11ClN2O — CID 113334441

IUPAC3-(4-amino-5-chloro-2-methylphenoxy)benzonitrile
SMILESCc1cc(N)c(Cl)cc1Oc1cccc(C#N)c1
InChIInChI=1S/C14H11ClN2O/c1-9-5-13(17)12(15)7-14(9)18-11-4-2-3-10(6-11)8-16/h2-7H,17H2,1H3
InChIKeyWVOAUYCSBCEJOS-UHFFFAOYSA-N
MW258.71 g/mol
LogP3.89
Rot. Bonds2

About 3-(4-amino-5-chloro-2-methylphenoxy)benzonitrile

3-(4-amino-5-chloro-2-methylphenoxy)benzonitrile (PubChem CID 113334441) has the molecular formula C14H11ClN2O and a molecular weight of 258.71 g/mol. Its IUPAC name is 3-(4-amino-5-chloro-2-methylphenoxy)benzonitrile.

Molecular Properties

Compound Name3-(4-amino-5-chloro-2-methylphenoxy)benzonitrile
PubChem CID113334441
Molecular FormulaC14H11ClN2O
Molecular Weight258.71 g/mol
Exact Mass258.06
IUPAC Name3-(4-amino-5-chloro-2-methylphenoxy)benzonitrile
SMILESCc1cc(N)c(Cl)cc1Oc1cccc(C#N)c1
InChIInChI=1S/C14H11ClN2O/c1-9-5-13(17)12(15)7-14(9)18-11-4-2-3-10(6-11)8-16/h2-7H,17H2,1H3
InChIKeyWVOAUYCSBCEJOS-UHFFFAOYSA-N
XLogP3.89
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.71
LogP ≤ 53.89
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

4-(4-amino-5-chloro-2-methylphenoxy)benzonitrile
CID 113334432
3-chloro-4-(3-cyanophenoxy)benzonitrile
CID 55179484
3-(2-chlorophenoxy)benzonitrile
CID 22148146
calcium;3-(4-amino-2-chlorophenoxy)benzonitrile;dichloride
CID 172810824
3-(2,5-dichlorophenoxy)benzonitrile
CID 86153533
2-chloro-4-(4-fluorophenoxy)-5-methylaniline
CID 115555224
2-chloro-5-methyl-4-(2-phenoxyethoxy)aniline
CID 115555244
3-(4-amino-5-chloro-2-methylanilino)benzonitrile
CID 113334167
3-(4-formyl-2-methylphenoxy)benzonitrile
CID 62121795
3-(2-amino-3-bromophenoxy)benzonitrile
CID 170702744
3-[(4-amino-6-chloro-2-pyridinyl)oxy]benzonitrile
CID 114070670
2-chloro-4-(2,3-dihydro-1H-inden-5-yloxy)-5-methylaniline
CID 115555267

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-5-chloro-2-methylphenoxy)benzonitrile?
The IUPAC name of 3-(4-amino-5-chloro-2-methylphenoxy)benzonitrile (CID 113334441) is 3-(4-amino-5-chloro-2-methylphenoxy)benzonitrile.
What is the SMILES notation for 3-(4-amino-5-chloro-2-methylphenoxy)benzonitrile?
The canonical SMILES for 3-(4-amino-5-chloro-2-methylphenoxy)benzonitrile is Cc1cc(N)c(Cl)cc1Oc1cccc(C#N)c1.
What is the InChIKey of 3-(4-amino-5-chloro-2-methylphenoxy)benzonitrile?
The InChIKey is WVOAUYCSBCEJOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2O/c1-9-5-13(17)12(15)7-14(9)18-11-4-2-3-10(6-11)8-16/h2-7H,17H2,1H3.
What are the key properties of 3-(4-amino-5-chloro-2-methylphenoxy)benzonitrile?
3-(4-amino-5-chloro-2-methylphenoxy)benzonitrile has a molecular weight of 258.71 g/mol, XLogP of 3.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-5-chloro-2-methylphenoxy)benzonitrile is sourced from PubChem (CID 113334441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).