8-amino-5-(4-bromophenyl)-2-methyl-3,4-dihydro-1H-isoquinoline-7-carbonitrile

C17H16BrN3 — CID 24890227

IUPAC8-amino-5-(4-bromophenyl)-2-methyl-3,4-dihydro-1H-isoquinoline-7-carbonitrile
SMILESCN1CCc2c(-c3ccc(Br)cc3)cc(C#N)c(N)c2C1
InChIInChI=1S/C17H16BrN3/c1-21-7-6-14-15(11-2-4-13(18)5-3-11)8-12(9-19)17(20)16(14)10-21/h2-5,8H,6-7,10,20H2,1H3
InChIKeyBZHPYBQIJYIEJJ-UHFFFAOYSA-N
MW342.24 g/mol
LogP3.56
Rot. Bonds1

About 8-amino-5-(4-bromophenyl)-2-methyl-3,4-dihydro-1H-isoquinoline-7-carbonitrile

8-amino-5-(4-bromophenyl)-2-methyl-3,4-dihydro-1H-isoquinoline-7-carbonitrile (PubChem CID 24890227) has the molecular formula C17H16BrN3 and a molecular weight of 342.24 g/mol. Its IUPAC name is 8-amino-5-(4-bromophenyl)-2-methyl-3,4-dihydro-1H-isoquinoline-7-carbonitrile.

Molecular Properties

Compound Name8-amino-5-(4-bromophenyl)-2-methyl-3,4-dihydro-1H-isoquinoline-7-carbonitrile
PubChem CID24890227
Molecular FormulaC17H16BrN3
Molecular Weight342.24 g/mol
Exact Mass341.05
IUPAC Name8-amino-5-(4-bromophenyl)-2-methyl-3,4-dihydro-1H-isoquinoline-7-carbonitrile
SMILESCN1CCc2c(-c3ccc(Br)cc3)cc(C#N)c(N)c2C1
InChIInChI=1S/C17H16BrN3/c1-21-7-6-14-15(11-2-4-13(18)5-3-11)8-12(9-19)17(20)16(14)10-21/h2-5,8H,6-7,10,20H2,1H3
InChIKeyBZHPYBQIJYIEJJ-UHFFFAOYSA-N
XLogP3.56
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.24
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-amino-5-(4-bromophenyl)-2-methyl-3,4-dihydro-1H-isoquinoline-7-carbonitrile?
The IUPAC name of 8-amino-5-(4-bromophenyl)-2-methyl-3,4-dihydro-1H-isoquinoline-7-carbonitrile (CID 24890227) is 8-amino-5-(4-bromophenyl)-2-methyl-3,4-dihydro-1H-isoquinoline-7-carbonitrile.
What is the SMILES notation for 8-amino-5-(4-bromophenyl)-2-methyl-3,4-dihydro-1H-isoquinoline-7-carbonitrile?
The canonical SMILES for 8-amino-5-(4-bromophenyl)-2-methyl-3,4-dihydro-1H-isoquinoline-7-carbonitrile is CN1CCc2c(-c3ccc(Br)cc3)cc(C#N)c(N)c2C1.
What is the InChIKey of 8-amino-5-(4-bromophenyl)-2-methyl-3,4-dihydro-1H-isoquinoline-7-carbonitrile?
The InChIKey is BZHPYBQIJYIEJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3/c1-21-7-6-14-15(11-2-4-13(18)5-3-11)8-12(9-19)17(20)16(14)10-21/h2-5,8H,6-7,10,20H2,1H3.
What are the key properties of 8-amino-5-(4-bromophenyl)-2-methyl-3,4-dihydro-1H-isoquinoline-7-carbonitrile?
8-amino-5-(4-bromophenyl)-2-methyl-3,4-dihydro-1H-isoquinoline-7-carbonitrile has a molecular weight of 342.24 g/mol, XLogP of 3.56, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-5-(4-bromophenyl)-2-methyl-3,4-dihydro-1H-isoquinoline-7-carbonitrile is sourced from PubChem (CID 24890227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).