2-amino-3-(2-phenoxyethylamino)benzonitrile

C15H15N3O — CID 104716563

IUPAC2-amino-3-(2-phenoxyethylamino)benzonitrile
SMILESN#Cc1cccc(NCCOc2ccccc2)c1N
InChIInChI=1S/C15H15N3O/c16-11-12-5-4-8-14(15(12)17)18-9-10-19-13-6-2-1-3-7-13/h1-8,18H,9-10,17H2
InChIKeyRHCAAVZWCYMKSI-UHFFFAOYSA-N
MW253.31 g/mol
LogP2.63
Rot. Bonds5

About 2-amino-3-(2-phenoxyethylamino)benzonitrile

2-amino-3-(2-phenoxyethylamino)benzonitrile (PubChem CID 104716563) has the molecular formula C15H15N3O and a molecular weight of 253.31 g/mol. Its IUPAC name is 2-amino-3-(2-phenoxyethylamino)benzonitrile.

Molecular Properties

Compound Name2-amino-3-(2-phenoxyethylamino)benzonitrile
PubChem CID104716563
Molecular FormulaC15H15N3O
Molecular Weight253.31 g/mol
Exact Mass253.12
IUPAC Name2-amino-3-(2-phenoxyethylamino)benzonitrile
SMILESN#Cc1cccc(NCCOc2ccccc2)c1N
InChIInChI=1S/C15H15N3O/c16-11-12-5-4-8-14(15(12)17)18-9-10-19-13-6-2-1-3-7-13/h1-8,18H,9-10,17H2
InChIKeyRHCAAVZWCYMKSI-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-amino-2-(2-phenoxyethylamino)benzonitrile
CID 55013137
2-[2-(3-bromophenoxy)ethylamino]benzonitrile
CID 60731326
2-amino-3-[3-(2-hydroxyethoxy)propylamino]benzonitrile
CID 106308832
2-N-(2-phenoxyethyl)benzene-1,2-diamine
CID 2295787
2-bromo-6-(2-phenoxyethylamino)benzonitrile
CID 114880862
5-fluoro-2-(2-phenoxyethylamino)benzonitrile
CID 63674810
3-(2-amino-3-cyanoanilino)propanamide
CID 104716331
2-amino-3-(3-methylsulfanylpropylamino)benzonitrile
CID 104716786
5-chloro-2-(3-phenoxypropylamino)benzonitrile
CID 62492672
2-amino-3-(2-cyclopentylethylamino)benzonitrile
CID 104716387
2-amino-3-(3-methylsulfonylpropylamino)benzonitrile
CID 113444736
2-amino-3-(2-pyrrolidin-1-ylethylamino)benzonitrile
CID 104716677

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(2-phenoxyethylamino)benzonitrile?
The IUPAC name of 2-amino-3-(2-phenoxyethylamino)benzonitrile (CID 104716563) is 2-amino-3-(2-phenoxyethylamino)benzonitrile.
What is the SMILES notation for 2-amino-3-(2-phenoxyethylamino)benzonitrile?
The canonical SMILES for 2-amino-3-(2-phenoxyethylamino)benzonitrile is N#Cc1cccc(NCCOc2ccccc2)c1N.
What is the InChIKey of 2-amino-3-(2-phenoxyethylamino)benzonitrile?
The InChIKey is RHCAAVZWCYMKSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O/c16-11-12-5-4-8-14(15(12)17)18-9-10-19-13-6-2-1-3-7-13/h1-8,18H,9-10,17H2.
What are the key properties of 2-amino-3-(2-phenoxyethylamino)benzonitrile?
2-amino-3-(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 2-amino-3-(2-phenoxyethylamino)benzonitrile is sourced from PubChem (CID 104716563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).