2-amino-3-[(2-hydroxy-3-methoxypropyl)amino]benzonitrile

C11H15N3O2 — CID 104716802

IUPAC2-amino-3-[(2-hydroxy-3-methoxypropyl)amino]benzonitrile
SMILESCOCC(O)CNc1cccc(C#N)c1N
InChIInChI=1S/C11H15N3O2/c1-16-7-9(15)6-14-10-4-2-3-8(5-12)11(10)13/h2-4,9,14-15H,6-7,13H2,1H3
InChIKeyWPRCFOBJJQTLOU-UHFFFAOYSA-N
MW221.26 g/mol
LogP0.56
Rot. Bonds5

About 2-amino-3-[(2-hydroxy-3-methoxypropyl)amino]benzonitrile

2-amino-3-[(2-hydroxy-3-methoxypropyl)amino]benzonitrile (PubChem CID 104716802) has the molecular formula C11H15N3O2 and a molecular weight of 221.26 g/mol. Its IUPAC name is 2-amino-3-[(2-hydroxy-3-methoxypropyl)amino]benzonitrile.

Molecular Properties

Compound Name2-amino-3-[(2-hydroxy-3-methoxypropyl)amino]benzonitrile
PubChem CID104716802
Molecular FormulaC11H15N3O2
Molecular Weight221.26 g/mol
Exact Mass221.12
IUPAC Name2-amino-3-[(2-hydroxy-3-methoxypropyl)amino]benzonitrile
SMILESCOCC(O)CNc1cccc(C#N)c1N
InChIInChI=1S/C11H15N3O2/c1-16-7-9(15)6-14-10-4-2-3-8(5-12)11(10)13/h2-4,9,14-15H,6-7,13H2,1H3
InChIKeyWPRCFOBJJQTLOU-UHFFFAOYSA-N
XLogP0.56
TPSA91.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chloroanilino)-3-methoxypropan-2-ol
CID 63929228
2-amino-3-[3-(2-hydroxyethoxy)propylamino]benzonitrile
CID 106308832
2-amino-3-[(2-methoxyphenyl)methylamino]benzonitrile
CID 104716155
2-amino-3-(2-phenoxyethylamino)benzonitrile
CID 104716563
3-amino-6-[(2-hydroxy-3-methoxypropyl)amino]pyridine-2-carbonitrile
CID 103468525
2-amino-3-[[2-(dimethylamino)-2-methylpropyl]amino]benzonitrile
CID 113444731
2-amino-3-(1-methoxypropan-2-yloxy)benzonitrile
CID 104717253
2-amino-3-(cyclobutylmethylamino)benzonitrile
CID 104716296
3-(2-amino-3-cyanoanilino)propanamide
CID 104716331
3-chloro-2-[(2-hydroxy-3-methoxypropyl)amino]pyridine-4-carbonitrile
CID 107057828
3-(2-amino-3-cyanoanilino)-N-methylpropanamide
CID 104716594
2-amino-3-[(4-propan-2-ylphenyl)methylamino]benzonitrile
CID 104716595

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(2-hydroxy-3-methoxypropyl)amino]benzonitrile?
The IUPAC name of 2-amino-3-[(2-hydroxy-3-methoxypropyl)amino]benzonitrile (CID 104716802) is 2-amino-3-[(2-hydroxy-3-methoxypropyl)amino]benzonitrile.
What is the SMILES notation for 2-amino-3-[(2-hydroxy-3-methoxypropyl)amino]benzonitrile?
The canonical SMILES for 2-amino-3-[(2-hydroxy-3-methoxypropyl)amino]benzonitrile is COCC(O)CNc1cccc(C#N)c1N.
What is the InChIKey of 2-amino-3-[(2-hydroxy-3-methoxypropyl)amino]benzonitrile?
The InChIKey is WPRCFOBJJQTLOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2/c1-16-7-9(15)6-14-10-4-2-3-8(5-12)11(10)13/h2-4,9,14-15H,6-7,13H2,1H3.
What are the key properties of 2-amino-3-[(2-hydroxy-3-methoxypropyl)amino]benzonitrile?
2-amino-3-[(2-hydroxy-3-methoxypropyl)amino]benzonitrile has a molecular weight of 221.26 g/mol, XLogP of 0.56, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(2-hydroxy-3-methoxypropyl)amino]benzonitrile is sourced from PubChem (CID 104716802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).