4-(4-cyanophenyl)-6-[(2-hydroxy-2-methylpropyl)amino]-1,3-dihydroisoindole-2-carbonitrile

C20H20N4O — CID 130430725

IUPAC4-(4-cyanophenyl)-6-[(2-hydroxy-2-methylpropyl)amino]-1,3-dihydroisoindole-2-carbonitrile
SMILESCC(C)(O)CNc1cc2c(c(-c3ccc(C#N)cc3)c1)CN(C#N)C2
InChIInChI=1S/C20H20N4O/c1-20(2,25)12-23-17-7-16-10-24(13-22)11-19(16)18(8-17)15-5-3-14(9-21)4-6-15/h3-8,23,25H,10-12H2,1-2H3
InChIKeyAJBWTJBCNGUJOV-UHFFFAOYSA-N
MW332.41 g/mol
LogP3.20
Rot. Bonds4

About 4-(4-cyanophenyl)-6-[(2-hydroxy-2-methylpropyl)amino]-1,3-dihydroisoindole-2-carbonitrile

4-(4-cyanophenyl)-6-[(2-hydroxy-2-methylpropyl)amino]-1,3-dihydroisoindole-2-carbonitrile (PubChem CID 130430725) has the molecular formula C20H20N4O and a molecular weight of 332.41 g/mol. Its IUPAC name is 4-(4-cyanophenyl)-6-[(2-hydroxy-2-methylpropyl)amino]-1,3-dihydroisoindole-2-carbonitrile.

Molecular Properties

Compound Name4-(4-cyanophenyl)-6-[(2-hydroxy-2-methylpropyl)amino]-1,3-dihydroisoindole-2-carbonitrile
PubChem CID130430725
Molecular FormulaC20H20N4O
Molecular Weight332.41 g/mol
Exact Mass332.16
IUPAC Name4-(4-cyanophenyl)-6-[(2-hydroxy-2-methylpropyl)amino]-1,3-dihydroisoindole-2-carbonitrile
SMILESCC(C)(O)CNc1cc2c(c(-c3ccc(C#N)cc3)c1)CN(C#N)C2
InChIInChI=1S/C20H20N4O/c1-20(2,25)12-23-17-7-16-10-24(13-22)11-19(16)18(8-17)15-5-3-14(9-21)4-6-15/h3-8,23,25H,10-12H2,1-2H3
InChIKeyAJBWTJBCNGUJOV-UHFFFAOYSA-N
XLogP3.20
TPSA83.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

N-[[2-cyano-7-(4-cyanophenyl)-1,3-dihydroisoindol-5-yl]methyl]acetamide
CID 130430518
6-[[(2S)-2,3-dihydroxypropyl]amino]-4-(4-fluorophenyl)-1,3-dihydroisoindole-2-carbonitrile
CID 130430399
4-(4-cyanophenyl)-6-(methylsulfonylmethyl)-1,3-dihydroisoindole-2-carbonitrile
CID 130430517
N-[[2-cyano-7-(4-cyanophenyl)-1,3-dihydroisoindol-5-yl]methyl]oxane-4-carboxamide
CID 130430524
N-(2-cyano-7-phenyl-1,3-dihydroisoindol-5-yl)-2-(dimethylamino)acetamide
CID 130430420
6-[(dimethylamino)methyl]-4-phenyl-1,3-dihydroisoindole-2-carbonitrile
CID 130430596
4-[6-(2,3-dihydroxypropylamino)-2,3-dihydro-1H-isoindol-4-yl]benzonitrile;hydrochloride
CID 137378924
2-ethyl-5-phenyl-3,4-dihydro-1H-isoquinoline-7-carbonitrile
CID 24757230
5-(4-cyanophenyl)-1-methyl-6-oxopyridine-3-carbohydrazide
CID 151720091
ethanol;4-[2,3,4,5,6-pentakis(4-cyanophenyl)phenyl]benzonitrile
CID 139144298
4-[5-[[2-(2,2-difluoro-3-hydroxypropyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]-2-methylphenyl]benzonitrile
CID 57493214
2-[(2-hydroxy-2-methylpropyl)amino]-4-methoxybenzonitrile
CID 81303362

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyanophenyl)-6-[(2-hydroxy-2-methylpropyl)amino]-1,3-dihydroisoindole-2-carbonitrile?
The IUPAC name of 4-(4-cyanophenyl)-6-[(2-hydroxy-2-methylpropyl)amino]-1,3-dihydroisoindole-2-carbonitrile (CID 130430725) is 4-(4-cyanophenyl)-6-[(2-hydroxy-2-methylpropyl)amino]-1,3-dihydroisoindole-2-carbonitrile.
What is the SMILES notation for 4-(4-cyanophenyl)-6-[(2-hydroxy-2-methylpropyl)amino]-1,3-dihydroisoindole-2-carbonitrile?
The canonical SMILES for 4-(4-cyanophenyl)-6-[(2-hydroxy-2-methylpropyl)amino]-1,3-dihydroisoindole-2-carbonitrile is CC(C)(O)CNc1cc2c(c(-c3ccc(C#N)cc3)c1)CN(C#N)C2.
What is the InChIKey of 4-(4-cyanophenyl)-6-[(2-hydroxy-2-methylpropyl)amino]-1,3-dihydroisoindole-2-carbonitrile?
The InChIKey is AJBWTJBCNGUJOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O/c1-20(2,25)12-23-17-7-16-10-24(13-22)11-19(16)18(8-17)15-5-3-14(9-21)4-6-15/h3-8,23,25H,10-12H2,1-2H3.
What are the key properties of 4-(4-cyanophenyl)-6-[(2-hydroxy-2-methylpropyl)amino]-1,3-dihydroisoindole-2-carbonitrile?
4-(4-cyanophenyl)-6-[(2-hydroxy-2-methylpropyl)amino]-1,3-dihydroisoindole-2-carbonitrile has a molecular weight of 332.41 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyanophenyl)-6-[(2-hydroxy-2-methylpropyl)amino]-1,3-dihydroisoindole-2-carbonitrile is sourced from PubChem (CID 130430725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).