5-amino-2-(2-hydroxyethylamino)benzonitrile

C9H11N3O — CID 15827829

IUPAC5-amino-2-(2-hydroxyethylamino)benzonitrile
SMILESN#Cc1cc(N)ccc1NCCO
InChIInChI=1S/C9H11N3O/c10-6-7-5-8(11)1-2-9(7)12-3-4-13/h1-2,5,12-13H,3-4,11H2
InChIKeyFAAHBSMDHLQMHW-UHFFFAOYSA-N
MW177.21 g/mol
LogP0.54
Rot. Bonds3

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

5-amino-2-(2-hydroxyethylamino)benzonitrile (PubChem CID 15827829) has the molecular formula C9H11N3O and a molecular weight of 177.21 g/mol. Its IUPAC name is 5-amino-2-(2-hydroxyethylamino)benzonitrile.

Molecular Properties

Compound Name5-amino-2-(2-hydroxyethylamino)benzonitrile
PubChem CID15827829
Molecular FormulaC9H11N3O
Molecular Weight177.21 g/mol
Exact Mass177.09
IUPAC Name5-amino-2-(2-hydroxyethylamino)benzonitrile
SMILESN#Cc1cc(N)ccc1NCCO
InChIInChI=1S/C9H11N3O/c10-6-7-5-8(11)1-2-9(7)12-3-4-13/h1-2,5,12-13H,3-4,11H2
InChIKeyFAAHBSMDHLQMHW-UHFFFAOYSA-N
XLogP0.54
TPSA82.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.21
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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methyl 3-(4-amino-2-cyanoanilino)propanoate
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5-amino-2-[(2,3-dihydroxy-2-methylpropyl)amino]benzonitrile
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5-amino-2-(2,2,2-trifluoroethylamino)benzonitrile
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5-amino-2-(2,2-dimethylpropylamino)benzonitrile
CID 61296921
2-(4-amino-2-methylanilino)ethanol;hydrate
CID 70505046
5-amino-2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]benzonitrile
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5-amino-2-(2-phenoxyethylamino)benzonitrile
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2-[4-amino-2-(hydroxymethyl)anilino]ethanol
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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(2-hydroxyethylamino)benzonitrile?
The IUPAC name of 5-amino-2-(2-hydroxyethylamino)benzonitrile (CID 15827829) is 5-amino-2-(2-hydroxyethylamino)benzonitrile.
What is the SMILES notation for 5-amino-2-(2-hydroxyethylamino)benzonitrile?
The canonical SMILES for 5-amino-2-(2-hydroxyethylamino)benzonitrile is N#Cc1cc(N)ccc1NCCO.
What is the InChIKey of 5-amino-2-(2-hydroxyethylamino)benzonitrile?
The InChIKey is FAAHBSMDHLQMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O/c10-6-7-5-8(11)1-2-9(7)12-3-4-13/h1-2,5,12-13H,3-4,11H2.
What are the key properties of 5-amino-2-(2-hydroxyethylamino)benzonitrile?
5-amino-2-(2-hydroxyethylamino)benzonitrile has a molecular weight of 177.21 g/mol, XLogP of 0.54, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(2-hydroxyethylamino)benzonitrile is sourced from PubChem (CID 15827829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).