4-[(2R)-2-amino-3-hydroxy-3-methylbutyl]benzonitrile

C12H16N2O — CID 139301254

IUPAC4-[(2R)-2-amino-3-hydroxy-3-methylbutyl]benzonitrile
SMILESCC(C)(O)[C@H](N)Cc1ccc(C#N)cc1
InChIInChI=1S/C12H16N2O/c1-12(2,15)11(14)7-9-3-5-10(8-13)6-4-9/h3-6,11,15H,7,14H2,1-2H3/t11-/m1/s1
InChIKeyTXTWCRDVWISWFR-LLVKDONJSA-N
MW204.27 g/mol
LogP1.20
Rot. Bonds3

About 4-[(2R)-2-amino-3-hydroxy-3-methylbutyl]benzonitrile

4-[(2R)-2-amino-3-hydroxy-3-methylbutyl]benzonitrile (PubChem CID 139301254) has the molecular formula C12H16N2O and a molecular weight of 204.27 g/mol. Its IUPAC name is 4-[(2R)-2-amino-3-hydroxy-3-methylbutyl]benzonitrile.

Molecular Properties

Compound Name4-[(2R)-2-amino-3-hydroxy-3-methylbutyl]benzonitrile
PubChem CID139301254
Molecular FormulaC12H16N2O
Molecular Weight204.27 g/mol
Exact Mass204.13
IUPAC Name4-[(2R)-2-amino-3-hydroxy-3-methylbutyl]benzonitrile
SMILESCC(C)(O)[C@H](N)Cc1ccc(C#N)cc1
InChIInChI=1S/C12H16N2O/c1-12(2,15)11(14)7-9-3-5-10(8-13)6-4-9/h3-6,11,15H,7,14H2,1-2H3/t11-/m1/s1
InChIKeyTXTWCRDVWISWFR-LLVKDONJSA-N
XLogP1.20
TPSA70.04 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 ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R)-1-(4-cyanophenyl)-3-hydroxy-3-methylbutan-2-yl] carbamate
CID 139301195
[(2R)-1-(4-cyanophenyl)-3-hydroxy-3-methylbutan-2-yl]carbamic acid
CID 146559463
4-(2-hydroxypropyl)benzonitrile
CID 66671297
(2R)-3-amino-4-(4-cyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
CID 56923711
4-(2-aminobut-3-enyl)benzonitrile
CID 138478267
4-(2-aminohexyl)benzonitrile
CID 174547393
tert-butyl 2-amino-3-[4-[(4-cyanophenyl)methoxy]phenyl]propanoate
CID 70059435
4-(4-aminopentyl)benzonitrile
CID 83927457
4-(2-cyano-2-methylpropyl)benzonitrile
CID 11830101
ethyl (2R)-3-(4-cyanophenyl)-2-methylpropanoate
CID 124632195
4-(3-amino-2-phenylbutyl)benzonitrile
CID 22270471
4-[[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]methyl]benzonitrile
CID 103911853

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-2-amino-3-hydroxy-3-methylbutyl]benzonitrile?
The IUPAC name of 4-[(2R)-2-amino-3-hydroxy-3-methylbutyl]benzonitrile (CID 139301254) is 4-[(2R)-2-amino-3-hydroxy-3-methylbutyl]benzonitrile.
What is the SMILES notation for 4-[(2R)-2-amino-3-hydroxy-3-methylbutyl]benzonitrile?
The canonical SMILES for 4-[(2R)-2-amino-3-hydroxy-3-methylbutyl]benzonitrile is CC(C)(O)[C@H](N)Cc1ccc(C#N)cc1.
What is the InChIKey of 4-[(2R)-2-amino-3-hydroxy-3-methylbutyl]benzonitrile?
The InChIKey is TXTWCRDVWISWFR-LLVKDONJSA-N. The full InChI is InChI=1S/C12H16N2O/c1-12(2,15)11(14)7-9-3-5-10(8-13)6-4-9/h3-6,11,15H,7,14H2,1-2H3/t11-/m1/s1.
What are the key properties of 4-[(2R)-2-amino-3-hydroxy-3-methylbutyl]benzonitrile?
4-[(2R)-2-amino-3-hydroxy-3-methylbutyl]benzonitrile has a molecular weight of 204.27 g/mol, XLogP of 1.20, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-2-amino-3-hydroxy-3-methylbutyl]benzonitrile is sourced from PubChem (CID 139301254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).