6-[(dimethylamino)methyl]-4-phenyl-1,3-dihydroisoindole-2-carbonitrile

C18H19N3 — CID 130430596

IUPAC6-[(dimethylamino)methyl]-4-phenyl-1,3-dihydroisoindole-2-carbonitrile
SMILESCN(C)Cc1cc2c(c(-c3ccccc3)c1)CN(C#N)C2
InChIInChI=1S/C18H19N3/c1-20(2)10-14-8-16-11-21(13-19)12-18(16)17(9-14)15-6-4-3-5-7-15/h3-9H,10-12H2,1-2H3
InChIKeyPUGRUUVFZZUMHE-UHFFFAOYSA-N
MW277.37 g/mol
LogP3.21
Rot. Bonds3

About 6-[(dimethylamino)methyl]-4-phenyl-1,3-dihydroisoindole-2-carbonitrile

6-[(dimethylamino)methyl]-4-phenyl-1,3-dihydroisoindole-2-carbonitrile (PubChem CID 130430596) has the molecular formula C18H19N3 and a molecular weight of 277.37 g/mol. Its IUPAC name is 6-[(dimethylamino)methyl]-4-phenyl-1,3-dihydroisoindole-2-carbonitrile.

Molecular Properties

Compound Name6-[(dimethylamino)methyl]-4-phenyl-1,3-dihydroisoindole-2-carbonitrile
PubChem CID130430596
Molecular FormulaC18H19N3
Molecular Weight277.37 g/mol
Exact Mass277.16
IUPAC Name6-[(dimethylamino)methyl]-4-phenyl-1,3-dihydroisoindole-2-carbonitrile
SMILESCN(C)Cc1cc2c(c(-c3ccccc3)c1)CN(C#N)C2
InChIInChI=1S/C18H19N3/c1-20(2)10-14-8-16-11-21(13-19)12-18(16)17(9-14)15-6-4-3-5-7-15/h3-9H,10-12H2,1-2H3
InChIKeyPUGRUUVFZZUMHE-UHFFFAOYSA-N
XLogP3.21
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(dimethylamino)methyl]-4-phenyl-1,3-dihydroisoindole-2-carbonitrile?
The IUPAC name of 6-[(dimethylamino)methyl]-4-phenyl-1,3-dihydroisoindole-2-carbonitrile (CID 130430596) is 6-[(dimethylamino)methyl]-4-phenyl-1,3-dihydroisoindole-2-carbonitrile.
What is the SMILES notation for 6-[(dimethylamino)methyl]-4-phenyl-1,3-dihydroisoindole-2-carbonitrile?
The canonical SMILES for 6-[(dimethylamino)methyl]-4-phenyl-1,3-dihydroisoindole-2-carbonitrile is CN(C)Cc1cc2c(c(-c3ccccc3)c1)CN(C#N)C2.
What is the InChIKey of 6-[(dimethylamino)methyl]-4-phenyl-1,3-dihydroisoindole-2-carbonitrile?
The InChIKey is PUGRUUVFZZUMHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3/c1-20(2)10-14-8-16-11-21(13-19)12-18(16)17(9-14)15-6-4-3-5-7-15/h3-9H,10-12H2,1-2H3.
What are the key properties of 6-[(dimethylamino)methyl]-4-phenyl-1,3-dihydroisoindole-2-carbonitrile?
6-[(dimethylamino)methyl]-4-phenyl-1,3-dihydroisoindole-2-carbonitrile has a molecular weight of 277.37 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(dimethylamino)methyl]-4-phenyl-1,3-dihydroisoindole-2-carbonitrile is sourced from PubChem (CID 130430596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).