2-amino-4-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]benzonitrile

C13H20N4O — CID 114149087

IUPAC2-amino-4-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]benzonitrile
SMILESCN(C)CC(C)(O)CNc1ccc(C#N)c(N)c1
InChIInChI=1S/C13H20N4O/c1-13(18,9-17(2)3)8-16-11-5-4-10(7-14)12(15)6-11/h4-6,16,18H,8-9,15H2,1-3H3
InChIKeyPSNXMRFDKCOUCB-UHFFFAOYSA-N
MW248.33 g/mol
LogP0.86
Rot. Bonds5

About 2-amino-4-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]benzonitrile

2-amino-4-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]benzonitrile (PubChem CID 114149087) has the molecular formula C13H20N4O and a molecular weight of 248.33 g/mol. Its IUPAC name is 2-amino-4-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]benzonitrile.

Molecular Properties

Compound Name2-amino-4-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]benzonitrile
PubChem CID114149087
Molecular FormulaC13H20N4O
Molecular Weight248.33 g/mol
Exact Mass248.16
IUPAC Name2-amino-4-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]benzonitrile
SMILESCN(C)CC(C)(O)CNc1ccc(C#N)c(N)c1
InChIInChI=1S/C13H20N4O/c1-13(18,9-17(2)3)8-16-11-5-4-10(7-14)12(15)6-11/h4-6,16,18H,8-9,15H2,1-3H3
InChIKeyPSNXMRFDKCOUCB-UHFFFAOYSA-N
XLogP0.86
TPSA85.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 50.86
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

3-(3-amino-4-cyanoanilino)-2,2-dimethylpropanamide
CID 106275070
4-bromo-2-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]benzonitrile
CID 106145665
1-(4-amino-3-ethoxyanilino)-3-(dimethylamino)-2-methylpropan-2-ol
CID 106141886
3-amino-2-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]pyridine-4-carbonitrile
CID 106141918
2-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]-6-methylpyridine-3-carbonitrile
CID 103878178
3-amino-4-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]benzamide
CID 106141828
3-bromo-4-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]benzonitrile
CID 113341517
2-amino-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]benzonitrile
CID 114008231
2-amino-4-(octylamino)benzonitrile
CID 115566143
4-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]-N,N-dimethylbenzenesulfonamide
CID 106145518
3-amino-4-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]-N-methylbenzamide
CID 106141662
3-(3-amino-4-cyanoanilino)-3-methylbutanamide
CID 106095552

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]benzonitrile?
The IUPAC name of 2-amino-4-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]benzonitrile (CID 114149087) is 2-amino-4-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]benzonitrile.
What is the SMILES notation for 2-amino-4-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]benzonitrile?
The canonical SMILES for 2-amino-4-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]benzonitrile is CN(C)CC(C)(O)CNc1ccc(C#N)c(N)c1.
What is the InChIKey of 2-amino-4-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]benzonitrile?
The InChIKey is PSNXMRFDKCOUCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O/c1-13(18,9-17(2)3)8-16-11-5-4-10(7-14)12(15)6-11/h4-6,16,18H,8-9,15H2,1-3H3.
What are the key properties of 2-amino-4-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]benzonitrile?
2-amino-4-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]benzonitrile has a molecular weight of 248.33 g/mol, XLogP of 0.86, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]benzonitrile is sourced from PubChem (CID 114149087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).