2-chloro-6-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]benzonitrile

C13H18ClN3O — CID 106145676

IUPAC2-chloro-6-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]benzonitrile
SMILESCN(C)CC(C)(O)CNc1cccc(Cl)c1C#N
InChIInChI=1S/C13H18ClN3O/c1-13(18,9-17(2)3)8-16-12-6-4-5-11(14)10(12)7-15/h4-6,16,18H,8-9H2,1-3H3
InChIKeyGROAFMCILOZWJK-UHFFFAOYSA-N
MW267.76 g/mol
LogP1.94
Rot. Bonds5

About 2-chloro-6-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]benzonitrile

2-chloro-6-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]benzonitrile (PubChem CID 106145676) has the molecular formula C13H18ClN3O and a molecular weight of 267.76 g/mol. Its IUPAC name is 2-chloro-6-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-6-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]benzonitrile
PubChem CID106145676
Molecular FormulaC13H18ClN3O
Molecular Weight267.76 g/mol
Exact Mass267.11
IUPAC Name2-chloro-6-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]benzonitrile
SMILESCN(C)CC(C)(O)CNc1cccc(Cl)c1C#N
InChIInChI=1S/C13H18ClN3O/c1-13(18,9-17(2)3)8-16-12-6-4-5-11(14)10(12)7-15/h4-6,16,18H,8-9H2,1-3H3
InChIKeyGROAFMCILOZWJK-UHFFFAOYSA-N
XLogP1.94
TPSA59.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-amino-3-chloroanilino)-3-(dimethylamino)-2-methylpropan-2-ol
CID 106141808
2-chloro-6-[(4-hydroxy-2,2-dimethylbutyl)amino]benzonitrile
CID 106144665
3-bromo-4-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]benzonitrile
CID 113341517
2-(2-aminoethylamino)-6-chlorobenzonitrile
CID 62496330
2-chloro-6-(2-cyanoethylamino)benzonitrile
CID 131065808
1-(dimethylamino)-2-methyl-3-[2-(trifluoromethyl)anilino]propan-2-ol
CID 106145464
2-chloro-N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]benzamide
CID 103840160
2-chloro-6-[(1-hydroxy-2-phenylpropan-2-yl)amino]benzonitrile
CID 105058533
3-(3-chloro-2-cyanoanilino)-3-methylbutanamide
CID 106096722
2-bromo-6-[(2-hydroxy-2,4-dimethylpentyl)amino]benzonitrile
CID 114884515
2-chloro-6-[(3-methyl-2-pyridinyl)methylamino]benzonitrile
CID 63306219
2-chloro-6-(2-thiomorpholin-4-ylethylamino)benzonitrile
CID 106325544

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]benzonitrile?
The IUPAC name of 2-chloro-6-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]benzonitrile (CID 106145676) is 2-chloro-6-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]benzonitrile.
What is the SMILES notation for 2-chloro-6-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]benzonitrile?
The canonical SMILES for 2-chloro-6-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]benzonitrile is CN(C)CC(C)(O)CNc1cccc(Cl)c1C#N.
What is the InChIKey of 2-chloro-6-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]benzonitrile?
The InChIKey is GROAFMCILOZWJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O/c1-13(18,9-17(2)3)8-16-12-6-4-5-11(14)10(12)7-15/h4-6,16,18H,8-9H2,1-3H3.
What are the key properties of 2-chloro-6-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]benzonitrile?
2-chloro-6-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]benzonitrile has a molecular weight of 267.76 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]benzonitrile is sourced from PubChem (CID 106145676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).