5-amino-2-(2-phenoxyethylamino)benzonitrile

C15H15N3O — CID 55013137

IUPAC5-amino-2-(2-phenoxyethylamino)benzonitrile
SMILESN#Cc1cc(N)ccc1NCCOc1ccccc1
InChIInChI=1S/C15H15N3O/c16-11-12-10-13(17)6-7-15(12)18-8-9-19-14-4-2-1-3-5-14/h1-7,10,18H,8-9,17H2
InChIKeyCAHQMOBSAYSGMN-UHFFFAOYSA-N
MW253.31 g/mol
LogP2.63
Rot. Bonds5

About 5-amino-2-(2-phenoxyethylamino)benzonitrile

5-amino-2-(2-phenoxyethylamino)benzonitrile (PubChem CID 55013137) has the molecular formula C15H15N3O and a molecular weight of 253.31 g/mol. Its IUPAC name is 5-amino-2-(2-phenoxyethylamino)benzonitrile.

Molecular Properties

Compound Name5-amino-2-(2-phenoxyethylamino)benzonitrile
PubChem CID55013137
Molecular FormulaC15H15N3O
Molecular Weight253.31 g/mol
Exact Mass253.12
IUPAC Name5-amino-2-(2-phenoxyethylamino)benzonitrile
SMILESN#Cc1cc(N)ccc1NCCOc1ccccc1
InChIInChI=1S/C15H15N3O/c16-11-12-10-13(17)6-7-15(12)18-8-9-19-14-4-2-1-3-5-14/h1-7,10,18H,8-9,17H2
InChIKeyCAHQMOBSAYSGMN-UHFFFAOYSA-N
XLogP2.63
TPSA71.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.31
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-2-(2-phenoxyethylamino)benzonitrile
CID 63674810
5-chloro-2-(3-phenoxypropylamino)benzonitrile
CID 62492672
2-amino-3-(2-phenoxyethylamino)benzonitrile
CID 104716563
N-(4-amino-2-cyanophenyl)-2-phenoxyacetamide
CID 43548948
5-amino-2-(2-hydroxyethylamino)benzonitrile
CID 15827829
2-fluoro-1-N-(3-phenoxypropyl)benzene-1,4-diamine
CID 62379839
5-amino-2-[2-(3-methoxyphenyl)ethylamino]benzonitrile
CID 107845117
4-[2-(4-aminophenoxy)ethylamino]-3-fluorobenzonitrile
CID 61031110
2-[2-(3-bromophenoxy)ethylamino]benzonitrile
CID 60731326
5-amino-2-(2-methylsulfanylethylamino)benzonitrile
CID 63983327
2-N-(2-phenoxyethyl)benzene-1,2-diamine
CID 2295787
methyl 3-(4-amino-2-cyanoanilino)propanoate
CID 61295014

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(2-phenoxyethylamino)benzonitrile?
The IUPAC name of 5-amino-2-(2-phenoxyethylamino)benzonitrile (CID 55013137) is 5-amino-2-(2-phenoxyethylamino)benzonitrile.
What is the SMILES notation for 5-amino-2-(2-phenoxyethylamino)benzonitrile?
The canonical SMILES for 5-amino-2-(2-phenoxyethylamino)benzonitrile is N#Cc1cc(N)ccc1NCCOc1ccccc1.
What is the InChIKey of 5-amino-2-(2-phenoxyethylamino)benzonitrile?
The InChIKey is CAHQMOBSAYSGMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O/c16-11-12-10-13(17)6-7-15(12)18-8-9-19-14-4-2-1-3-5-14/h1-7,10,18H,8-9,17H2.
What are the key properties of 5-amino-2-(2-phenoxyethylamino)benzonitrile?
5-amino-2-(2-phenoxyethylamino)benzonitrile has a molecular weight of 253.31 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(2-phenoxyethylamino)benzonitrile is sourced from PubChem (CID 55013137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).