2-amino-3-[3-(2-hydroxyethoxy)propylamino]benzonitrile

C12H17N3O2 — CID 106308832

IUPAC2-amino-3-[3-(2-hydroxyethoxy)propylamino]benzonitrile
SMILESN#Cc1cccc(NCCCOCCO)c1N
InChIInChI=1S/C12H17N3O2/c13-9-10-3-1-4-11(12(10)14)15-5-2-7-17-8-6-16/h1,3-4,15-16H,2,5-8,14H2
InChIKeyGBMPVBQMLPYZAT-UHFFFAOYSA-N
MW235.29 g/mol
LogP0.95
Rot. Bonds7

About 2-amino-3-[3-(2-hydroxyethoxy)propylamino]benzonitrile

2-amino-3-[3-(2-hydroxyethoxy)propylamino]benzonitrile (PubChem CID 106308832) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 2-amino-3-[3-(2-hydroxyethoxy)propylamino]benzonitrile.

Molecular Properties

Compound Name2-amino-3-[3-(2-hydroxyethoxy)propylamino]benzonitrile
PubChem CID106308832
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name2-amino-3-[3-(2-hydroxyethoxy)propylamino]benzonitrile
SMILESN#Cc1cccc(NCCCOCCO)c1N
InChIInChI=1S/C12H17N3O2/c13-9-10-3-1-4-11(12(10)14)15-5-2-7-17-8-6-16/h1,3-4,15-16H,2,5-8,14H2
InChIKeyGBMPVBQMLPYZAT-UHFFFAOYSA-N
XLogP0.95
TPSA91.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

2-amino-3-(2-phenoxyethylamino)benzonitrile
CID 104716563
2-amino-3-(3-methylsulfanylpropylamino)benzonitrile
CID 104716786
2-amino-3-(3-methylsulfonylpropylamino)benzonitrile
CID 113444736
3-(2-amino-3-cyanoanilino)propanamide
CID 104716331
3-(2-amino-3-cyanoanilino)-N-methylpropanamide
CID 104716594
2-[3-[(2-amino-3-pyridinyl)amino]propoxy]ethanol
CID 106308989
2-amino-3-(2-cyclopentylethylamino)benzonitrile
CID 104716387
3-(3-ethoxypropylamino)benzene-1,2-dicarbonitrile
CID 58445511
2-amino-3-(cyclobutylmethylamino)benzonitrile
CID 104716296
3-(3-hydroxypropylamino)-2-methylbenzonitrile
CID 130644755
2-amino-3-[(2-hydroxy-3-methoxypropyl)amino]benzonitrile
CID 104716802
2-amino-3-(3-morpholin-4-ylpropylamino)benzonitrile
CID 104716278

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[3-(2-hydroxyethoxy)propylamino]benzonitrile?
The IUPAC name of 2-amino-3-[3-(2-hydroxyethoxy)propylamino]benzonitrile (CID 106308832) is 2-amino-3-[3-(2-hydroxyethoxy)propylamino]benzonitrile.
What is the SMILES notation for 2-amino-3-[3-(2-hydroxyethoxy)propylamino]benzonitrile?
The canonical SMILES for 2-amino-3-[3-(2-hydroxyethoxy)propylamino]benzonitrile is N#Cc1cccc(NCCCOCCO)c1N.
What is the InChIKey of 2-amino-3-[3-(2-hydroxyethoxy)propylamino]benzonitrile?
The InChIKey is GBMPVBQMLPYZAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c13-9-10-3-1-4-11(12(10)14)15-5-2-7-17-8-6-16/h1,3-4,15-16H,2,5-8,14H2.
What are the key properties of 2-amino-3-[3-(2-hydroxyethoxy)propylamino]benzonitrile?
2-amino-3-[3-(2-hydroxyethoxy)propylamino]benzonitrile has a molecular weight of 235.29 g/mol, XLogP of 0.95, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[3-(2-hydroxyethoxy)propylamino]benzonitrile is sourced from PubChem (CID 106308832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).