2-[(2-hydroxy-2-methylpropyl)amino]-3-methylbenzonitrile

C12H16N2O — CID 107111136

IUPAC2-[(2-hydroxy-2-methylpropyl)amino]-3-methylbenzonitrile
SMILESCc1cccc(C#N)c1NCC(C)(C)O
InChIInChI=1S/C12H16N2O/c1-9-5-4-6-10(7-13)11(9)14-8-12(2,3)15/h4-6,14-15H,8H2,1-3H3
InChIKeyZPCIXIOOYOPDDB-UHFFFAOYSA-N
MW204.27 g/mol
LogP2.05
Rot. Bonds3

About 2-[(2-hydroxy-2-methylpropyl)amino]-3-methylbenzonitrile

2-[(2-hydroxy-2-methylpropyl)amino]-3-methylbenzonitrile (PubChem CID 107111136) has the molecular formula C12H16N2O and a molecular weight of 204.27 g/mol. Its IUPAC name is 2-[(2-hydroxy-2-methylpropyl)amino]-3-methylbenzonitrile.

Molecular Properties

Compound Name2-[(2-hydroxy-2-methylpropyl)amino]-3-methylbenzonitrile
PubChem CID107111136
Molecular FormulaC12H16N2O
Molecular Weight204.27 g/mol
Exact Mass204.13
IUPAC Name2-[(2-hydroxy-2-methylpropyl)amino]-3-methylbenzonitrile
SMILESCc1cccc(C#N)c1NCC(C)(C)O
InChIInChI=1S/C12H16N2O/c1-9-5-4-6-10(7-13)11(9)14-8-12(2,3)15/h4-6,14-15H,8H2,1-3H3
InChIKeyZPCIXIOOYOPDDB-UHFFFAOYSA-N
XLogP2.05
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-amino-2,2-difluoropropyl)amino]-3-methylbenzonitrile
CID 107111500
2-(3,3-dimethylbutylamino)-3-methylbenzonitrile
CID 107107286
2-[[(2S)-2-hydroxy-2-methylbutyl]amino]benzene-1,3-dicarbonitrile
CID 99778375
N-tert-butyl-2-(2-cyano-6-methylanilino)acetamide
CID 107107106
ethyl 2-(2-cyano-6-methylanilino)acetate
CID 107106524
3-methyl-2-[[4-(trifluoromethyl)phenyl]methylamino]benzonitrile
CID 107106837
3-methyl-2-[(2,2,3,3-tetramethylcyclopropyl)methylamino]benzonitrile
CID 107107037
2-(2-cyano-6-methylanilino)ethylurea
CID 107107166
3-methyl-2-[(4-propan-2-ylphenyl)methylamino]benzonitrile
CID 107106759
2-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-3-methylbenzonitrile
CID 107111140
2-[(2-ethyl-4-hydroxybutyl)amino]-3-methylbenzonitrile
CID 107107074
3-methyl-2-(pyridin-3-ylmethylamino)benzonitrile
CID 107106421

Frequently Asked Questions

What is the IUPAC name of 2-[(2-hydroxy-2-methylpropyl)amino]-3-methylbenzonitrile?
The IUPAC name of 2-[(2-hydroxy-2-methylpropyl)amino]-3-methylbenzonitrile (CID 107111136) is 2-[(2-hydroxy-2-methylpropyl)amino]-3-methylbenzonitrile.
What is the SMILES notation for 2-[(2-hydroxy-2-methylpropyl)amino]-3-methylbenzonitrile?
The canonical SMILES for 2-[(2-hydroxy-2-methylpropyl)amino]-3-methylbenzonitrile is Cc1cccc(C#N)c1NCC(C)(C)O.
What is the InChIKey of 2-[(2-hydroxy-2-methylpropyl)amino]-3-methylbenzonitrile?
The InChIKey is ZPCIXIOOYOPDDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O/c1-9-5-4-6-10(7-13)11(9)14-8-12(2,3)15/h4-6,14-15H,8H2,1-3H3.
What are the key properties of 2-[(2-hydroxy-2-methylpropyl)amino]-3-methylbenzonitrile?
2-[(2-hydroxy-2-methylpropyl)amino]-3-methylbenzonitrile has a molecular weight of 204.27 g/mol, XLogP of 2.05, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-hydroxy-2-methylpropyl)amino]-3-methylbenzonitrile is sourced from PubChem (CID 107111136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).