2-amino-5-(1-amino-1-hydroxyethyl)benzonitrile

C9H11N3O — CID 150589041

IUPAC2-amino-5-(1-amino-1-hydroxyethyl)benzonitrile
SMILESCC(N)(O)c1ccc(N)c(C#N)c1
InChIInChI=1S/C9H11N3O/c1-9(12,13)7-2-3-8(11)6(4-7)5-10/h2-4,13H,11-12H2,1H3
InChIKeyIPLXUOLDVOPGAB-UHFFFAOYSA-N
MW177.21 g/mol
LogP0.26
Rot. Bonds1

About 2-amino-5-(1-amino-1-hydroxyethyl)benzonitrile

2-amino-5-(1-amino-1-hydroxyethyl)benzonitrile (PubChem CID 150589041) has the molecular formula C9H11N3O and a molecular weight of 177.21 g/mol. Its IUPAC name is 2-amino-5-(1-amino-1-hydroxyethyl)benzonitrile.

Molecular Properties

Compound Name2-amino-5-(1-amino-1-hydroxyethyl)benzonitrile
PubChem CID150589041
Molecular FormulaC9H11N3O
Molecular Weight177.21 g/mol
Exact Mass177.09
IUPAC Name2-amino-5-(1-amino-1-hydroxyethyl)benzonitrile
SMILESCC(N)(O)c1ccc(N)c(C#N)c1
InChIInChI=1S/C9H11N3O/c1-9(12,13)7-2-3-8(11)6(4-7)5-10/h2-4,13H,11-12H2,1H3
InChIKeyIPLXUOLDVOPGAB-UHFFFAOYSA-N
XLogP0.26
TPSA96.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.21
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(4-amino-3-cyanophenyl)-2-methylpropanoate
CID 82014655
2-amino-5-fluorobenzonitrile
CID 2737704
4-amino-3-cyano-N-methylbenzamide
CID 68880969
2,3-difluoro-5-(2-hydroxypropan-2-yl)benzonitrile
CID 131467093
2-amino-5-[2,2-dimethylpropyl(methyl)amino]benzonitrile
CID 115499344
2-amino-5-[(1R)-1-(methylamino)ethyl]benzonitrile
CID 130835057
2-amino-5-(4-amino-3-cyanoanilino)benzonitrile
CID 162352092
2-amino-5-methylbenzonitrile;ethane-1,2-diimine
CID 145012496
2-amino-5-(2-hydroxyethylamino)benzonitrile
CID 15827831
4-amino-2-(2-hydroxypropan-2-yl)benzonitrile
CID 142587216
2-fluoro-5-(2-sulfanylpropan-2-yl)benzonitrile
CID 166671882
2-amino-5-(2-methylpropylamino)benzonitrile
CID 115498956

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(1-amino-1-hydroxyethyl)benzonitrile?
The IUPAC name of 2-amino-5-(1-amino-1-hydroxyethyl)benzonitrile (CID 150589041) is 2-amino-5-(1-amino-1-hydroxyethyl)benzonitrile.
What is the SMILES notation for 2-amino-5-(1-amino-1-hydroxyethyl)benzonitrile?
The canonical SMILES for 2-amino-5-(1-amino-1-hydroxyethyl)benzonitrile is CC(N)(O)c1ccc(N)c(C#N)c1.
What is the InChIKey of 2-amino-5-(1-amino-1-hydroxyethyl)benzonitrile?
The InChIKey is IPLXUOLDVOPGAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O/c1-9(12,13)7-2-3-8(11)6(4-7)5-10/h2-4,13H,11-12H2,1H3.
What are the key properties of 2-amino-5-(1-amino-1-hydroxyethyl)benzonitrile?
2-amino-5-(1-amino-1-hydroxyethyl)benzonitrile has a molecular weight of 177.21 g/mol, XLogP of 0.26, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(1-amino-1-hydroxyethyl)benzonitrile is sourced from PubChem (CID 150589041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).