2-[[(2S)-2-hydroxy-2-methylbutyl]amino]benzene-1,3-dicarbonitrile

C13H15N3O — CID 99778375

IUPAC2-[[(2S)-2-hydroxy-2-methylbutyl]amino]benzene-1,3-dicarbonitrile
SMILESCC[C@](C)(O)CNc1c(C#N)cccc1C#N
InChIInChI=1S/C13H15N3O/c1-3-13(2,17)9-16-12-10(7-14)5-4-6-11(12)8-15/h4-6,16-17H,3,9H2,1-2H3/t13-/m0/s1
InChIKeyDNNJEZOHDYRSJA-ZDUSSCGKSA-N
MW229.28 g/mol
LogP2.00
Rot. Bonds4

About 2-[[(2S)-2-hydroxy-2-methylbutyl]amino]benzene-1,3-dicarbonitrile

2-[[(2S)-2-hydroxy-2-methylbutyl]amino]benzene-1,3-dicarbonitrile (PubChem CID 99778375) has the molecular formula C13H15N3O and a molecular weight of 229.28 g/mol. Its IUPAC name is 2-[[(2S)-2-hydroxy-2-methylbutyl]amino]benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name2-[[(2S)-2-hydroxy-2-methylbutyl]amino]benzene-1,3-dicarbonitrile
PubChem CID99778375
Molecular FormulaC13H15N3O
Molecular Weight229.28 g/mol
Exact Mass229.12
IUPAC Name2-[[(2S)-2-hydroxy-2-methylbutyl]amino]benzene-1,3-dicarbonitrile
SMILESCC[C@](C)(O)CNc1c(C#N)cccc1C#N
InChIInChI=1S/C13H15N3O/c1-3-13(2,17)9-16-12-10(7-14)5-4-6-11(12)8-15/h4-6,16-17H,3,9H2,1-2H3/t13-/m0/s1
InChIKeyDNNJEZOHDYRSJA-ZDUSSCGKSA-N
XLogP2.00
TPSA79.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-hydroxy-2-methylpropyl)amino]-3-methylbenzonitrile
CID 107111136
1-(2,6-diethylanilino)-2-methylbutan-2-ol
CID 114493054
1-(2-amino-6-methylanilino)-2-methylbutan-2-ol
CID 115550619
2-[(3-amino-2,2-difluoropropyl)amino]-3-methylbenzonitrile
CID 107111500
3-cyano-2-(ethylamino)benzoic acid
CID 66674956
2-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]benzonitrile
CID 106253939
2-cyano-N-(2-ethyl-2-hydroxybutyl)benzenesulfonamide
CID 65113010
ethyl 2-(2-cyano-6-methylanilino)acetate
CID 107106524
4-cyano-N-(2-hydroxy-2-methylbutyl)-3-methylbenzenesulfonamide
CID 106833352
N-(2,6-dicyanophenyl)acetamide
CID 151583122
2-methyl-1-(5,6,7,8-tetrahydronaphthalen-1-ylamino)butan-2-ol
CID 114492544
N-(2-cyanophenyl)-2-hydroxy-2-methylbutanamide
CID 155930374

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-hydroxy-2-methylbutyl]amino]benzene-1,3-dicarbonitrile?
The IUPAC name of 2-[[(2S)-2-hydroxy-2-methylbutyl]amino]benzene-1,3-dicarbonitrile (CID 99778375) is 2-[[(2S)-2-hydroxy-2-methylbutyl]amino]benzene-1,3-dicarbonitrile.
What is the SMILES notation for 2-[[(2S)-2-hydroxy-2-methylbutyl]amino]benzene-1,3-dicarbonitrile?
The canonical SMILES for 2-[[(2S)-2-hydroxy-2-methylbutyl]amino]benzene-1,3-dicarbonitrile is CC[C@](C)(O)CNc1c(C#N)cccc1C#N.
What is the InChIKey of 2-[[(2S)-2-hydroxy-2-methylbutyl]amino]benzene-1,3-dicarbonitrile?
The InChIKey is DNNJEZOHDYRSJA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H15N3O/c1-3-13(2,17)9-16-12-10(7-14)5-4-6-11(12)8-15/h4-6,16-17H,3,9H2,1-2H3/t13-/m0/s1.
What are the key properties of 2-[[(2S)-2-hydroxy-2-methylbutyl]amino]benzene-1,3-dicarbonitrile?
2-[[(2S)-2-hydroxy-2-methylbutyl]amino]benzene-1,3-dicarbonitrile has a molecular weight of 229.28 g/mol, XLogP of 2.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-hydroxy-2-methylbutyl]amino]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 99778375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).