2-amino-3-[(1-hydroxy-4-methylpentan-3-yl)amino]benzonitrile

C13H19N3O — CID 106348168

IUPAC2-amino-3-[(1-hydroxy-4-methylpentan-3-yl)amino]benzonitrile
SMILESCC(C)C(CCO)Nc1cccc(C#N)c1N
InChIInChI=1S/C13H19N3O/c1-9(2)11(6-7-17)16-12-5-3-4-10(8-14)13(12)15/h3-5,9,11,16-17H,6-7,15H2,1-2H3
InChIKeyUJQNXCKPZOSREH-UHFFFAOYSA-N
MW233.31 g/mol
LogP1.96
Rot. Bonds5

About 2-amino-3-[(1-hydroxy-4-methylpentan-3-yl)amino]benzonitrile

2-amino-3-[(1-hydroxy-4-methylpentan-3-yl)amino]benzonitrile (PubChem CID 106348168) has the molecular formula C13H19N3O and a molecular weight of 233.31 g/mol. Its IUPAC name is 2-amino-3-[(1-hydroxy-4-methylpentan-3-yl)amino]benzonitrile.

Molecular Properties

Compound Name2-amino-3-[(1-hydroxy-4-methylpentan-3-yl)amino]benzonitrile
PubChem CID106348168
Molecular FormulaC13H19N3O
Molecular Weight233.31 g/mol
Exact Mass233.15
IUPAC Name2-amino-3-[(1-hydroxy-4-methylpentan-3-yl)amino]benzonitrile
SMILESCC(C)C(CCO)Nc1cccc(C#N)c1N
InChIInChI=1S/C13H19N3O/c1-9(2)11(6-7-17)16-12-5-3-4-10(8-14)13(12)15/h3-5,9,11,16-17H,6-7,15H2,1-2H3
InChIKeyUJQNXCKPZOSREH-UHFFFAOYSA-N
XLogP1.96
TPSA82.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 51.96
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

3-[(4-Hydroxycyclohexyl)amino]benzonitrile
CID 84126354
2-Fluoro-6-[(6-hydroxy-5-methylhexan-3-yl)amino]benzonitrile
CID 72116880
3-Fluoro-4-[(6-hydroxy-5-methylhexan-3-yl)amino]benzonitrile
CID 72116942
3-Fluoro-4-[(1-hydroxy-4-methylpentan-3-yl)amino]benzonitrile
CID 72120748
4-(Ethylamino)-3-(2-hydroxyethylamino)benzonitrile
CID 86782660
2-fluoro-6-[[(3S)-1-hydroxy-4-methylpentan-3-yl]amino]benzonitrile
CID 97574540
4-(4-Hydroxypentan-2-ylamino)benzonitrile
CID 104107153
5-Fluoro-2-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]benzonitrile
CID 112634235
4-[[1-(Hydroxymethyl)cyclobutyl]methylamino]benzonitrile
CID 117572173
5-fluoro-2-[[(2S)-1-hydroxypent-4-en-2-yl]amino]benzonitrile
CID 125137539
2-fluoro-6-[[(1R,2R)-2-(hydroxymethyl)cyclopropyl]amino]benzonitrile
CID 126794750
2-(2-amino-N-ethyl-3-methylanilino)ethanol
CID 19828694

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(1-hydroxy-4-methylpentan-3-yl)amino]benzonitrile?
The IUPAC name of 2-amino-3-[(1-hydroxy-4-methylpentan-3-yl)amino]benzonitrile (CID 106348168) is 2-amino-3-[(1-hydroxy-4-methylpentan-3-yl)amino]benzonitrile.
What is the SMILES notation for 2-amino-3-[(1-hydroxy-4-methylpentan-3-yl)amino]benzonitrile?
The canonical SMILES for 2-amino-3-[(1-hydroxy-4-methylpentan-3-yl)amino]benzonitrile is CC(C)C(CCO)Nc1cccc(C#N)c1N.
What is the InChIKey of 2-amino-3-[(1-hydroxy-4-methylpentan-3-yl)amino]benzonitrile?
The InChIKey is UJQNXCKPZOSREH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O/c1-9(2)11(6-7-17)16-12-5-3-4-10(8-14)13(12)15/h3-5,9,11,16-17H,6-7,15H2,1-2H3.
What are the key properties of 2-amino-3-[(1-hydroxy-4-methylpentan-3-yl)amino]benzonitrile?
2-amino-3-[(1-hydroxy-4-methylpentan-3-yl)amino]benzonitrile has a molecular weight of 233.31 g/mol, XLogP of 1.96, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(1-hydroxy-4-methylpentan-3-yl)amino]benzonitrile is sourced from PubChem (CID 106348168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).