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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Related Compounds

(11R)-10-methyl-11-phenyl-1,10-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-triene
CID 162653369
2-(1-Methyl-2-phenylethyl)isoindoline
CID 6618797
({4'-[(Dimethylamino)methyl]-[1,1'-biphenyl]-4-yl}methyl)dimethylamine
CID 13675122
2-[2-[4-(2-benzyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-4-yl)phenyl]ethyl]-1,3-dihydroisoindole
CID 44454693
2-[4-(2-benzyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-4-yl)phenyl]-N,N-dimethylethanamine
CID 44454933
N-[[4-[4-(diethylaminomethyl)phenyl]phenyl]methyl]-N-ethylethanamine
CID 44588111
N-[[4-[4-[(dipropylamino)methyl]phenyl]phenyl]methyl]-N-propylpropan-1-amine
CID 44588146
2-(2-(Diethylamino)ethyl)-isoindoline
CID 52573
N-(9H-fluoren-2-ylmethyl)-N,N',N'-trimethyl-1,2-ethanediamine
CID 782097
1-ethyl-4-(9H-fluoren-2-ylmethyl)piperazine
CID 1375624
6-ethenyl-9,9-dimethyl-9,10-dihydro-8H-naphtho[1,2-f]isoindolium
CID 4588350
(6S,10bR)-6-(4-butylphenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline
CID 13903188

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).