5-chloro-2-(3-phenoxypropylamino)benzonitrile

C16H15ClN2O — CID 62492672

IUPAC5-chloro-2-(3-phenoxypropylamino)benzonitrile
SMILESN#Cc1cc(Cl)ccc1NCCCOc1ccccc1
InChIInChI=1S/C16H15ClN2O/c17-14-7-8-16(13(11-14)12-18)19-9-4-10-20-15-5-2-1-3-6-15/h1-3,5-8,11,19H,4,9-10H2
InChIKeyHVNOHQAYICPUND-UHFFFAOYSA-N
MW286.76 g/mol
LogP4.09
Rot. Bonds6

About 5-chloro-2-(3-phenoxypropylamino)benzonitrile

5-chloro-2-(3-phenoxypropylamino)benzonitrile (PubChem CID 62492672) has the molecular formula C16H15ClN2O and a molecular weight of 286.76 g/mol. Its IUPAC name is 5-chloro-2-(3-phenoxypropylamino)benzonitrile.

Molecular Properties

Compound Name5-chloro-2-(3-phenoxypropylamino)benzonitrile
PubChem CID62492672
Molecular FormulaC16H15ClN2O
Molecular Weight286.76 g/mol
Exact Mass286.09
IUPAC Name5-chloro-2-(3-phenoxypropylamino)benzonitrile
SMILESN#Cc1cc(Cl)ccc1NCCCOc1ccccc1
InChIInChI=1S/C16H15ClN2O/c17-14-7-8-16(13(11-14)12-18)19-9-4-10-20-15-5-2-1-3-6-15/h1-3,5-8,11,19H,4,9-10H2
InChIKeyHVNOHQAYICPUND-UHFFFAOYSA-N
XLogP4.09
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.76
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(3-phenoxypropylamino)benzonitrile?
The IUPAC name of 5-chloro-2-(3-phenoxypropylamino)benzonitrile (CID 62492672) is 5-chloro-2-(3-phenoxypropylamino)benzonitrile.
What is the SMILES notation for 5-chloro-2-(3-phenoxypropylamino)benzonitrile?
The canonical SMILES for 5-chloro-2-(3-phenoxypropylamino)benzonitrile is N#Cc1cc(Cl)ccc1NCCCOc1ccccc1.
What is the InChIKey of 5-chloro-2-(3-phenoxypropylamino)benzonitrile?
The InChIKey is HVNOHQAYICPUND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O/c17-14-7-8-16(13(11-14)12-18)19-9-4-10-20-15-5-2-1-3-6-15/h1-3,5-8,11,19H,4,9-10H2.
What are the key properties of 5-chloro-2-(3-phenoxypropylamino)benzonitrile?
5-chloro-2-(3-phenoxypropylamino)benzonitrile has a molecular weight of 286.76 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(3-phenoxypropylamino)benzonitrile is sourced from PubChem (CID 62492672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).