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

C14H11ClN2O — CID 113334432

IUPAC4-(4-amino-5-chloro-2-methylphenoxy)benzonitrile
SMILESCc1cc(N)c(Cl)cc1Oc1ccc(C#N)cc1
InChIInChI=1S/C14H11ClN2O/c1-9-6-13(17)12(15)7-14(9)18-11-4-2-10(8-16)3-5-11/h2-7H,17H2,1H3
InChIKeyOSDZIXTZKCFSFW-UHFFFAOYSA-N
MW258.71 g/mol
LogP3.89
Rot. Bonds2

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

4-(4-amino-5-chloro-2-methylphenoxy)benzonitrile (PubChem CID 113334432) has the molecular formula C14H11ClN2O and a molecular weight of 258.71 g/mol. Its IUPAC name is 4-(4-amino-5-chloro-2-methylphenoxy)benzonitrile.

Molecular Properties

Compound Name4-(4-amino-5-chloro-2-methylphenoxy)benzonitrile
PubChem CID113334432
Molecular FormulaC14H11ClN2O
Molecular Weight258.71 g/mol
Exact Mass258.06
IUPAC Name4-(4-amino-5-chloro-2-methylphenoxy)benzonitrile
SMILESCc1cc(N)c(Cl)cc1Oc1ccc(C#N)cc1
InChIInChI=1S/C14H11ClN2O/c1-9-6-13(17)12(15)7-14(9)18-11-4-2-10(8-16)3-5-11/h2-7H,17H2,1H3
InChIKeyOSDZIXTZKCFSFW-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

3-(4-amino-5-chloro-2-methylphenoxy)benzonitrile
CID 113334441
2-chloro-4-(4-fluorophenoxy)-5-methylaniline
CID 115555224
2-chloro-5-(4-chlorophenoxy)-4-methylaniline;molecular nitrogen
CID 70504097
2-chloro-5-methyl-4-[4-(trifluoromethyl)phenoxy]aniline
CID 115555282
4-(4-amino-2-fluoro-5-methylphenoxy)benzonitrile
CID 114417635
2-chloro-4-(2,3-dihydro-1H-inden-5-yloxy)-5-methylaniline
CID 115555267
4-(5-tert-butyl-2-methylphenoxy)benzonitrile
CID 140898828
2-chloro-4-(2-chloro-4-methylphenoxy)-5-methylaniline
CID 115555326
2-chloro-5-methyl-4-(2-phenoxyethoxy)aniline
CID 115555244
3-[4-(chloromethyl)phenoxy]-4-methylbenzonitrile
CID 107659195
4-(4,6-diamino-3-chloro-2-fluorophenoxy)benzonitrile
CID 103553641
4-butoxy-2-chloro-5-methylaniline
CID 115555294

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-5-chloro-2-methylphenoxy)benzonitrile?
The IUPAC name of 4-(4-amino-5-chloro-2-methylphenoxy)benzonitrile (CID 113334432) is 4-(4-amino-5-chloro-2-methylphenoxy)benzonitrile.
What is the SMILES notation for 4-(4-amino-5-chloro-2-methylphenoxy)benzonitrile?
The canonical SMILES for 4-(4-amino-5-chloro-2-methylphenoxy)benzonitrile is Cc1cc(N)c(Cl)cc1Oc1ccc(C#N)cc1.
What is the InChIKey of 4-(4-amino-5-chloro-2-methylphenoxy)benzonitrile?
The InChIKey is OSDZIXTZKCFSFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2O/c1-9-6-13(17)12(15)7-14(9)18-11-4-2-10(8-16)3-5-11/h2-7H,17H2,1H3.
What are the key properties of 4-(4-amino-5-chloro-2-methylphenoxy)benzonitrile?
4-(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 4-(4-amino-5-chloro-2-methylphenoxy)benzonitrile is sourced from PubChem (CID 113334432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).