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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-4-(4-bromophenyl)-6-pyrrolidin-1-ylbenzene-1,3-dicarbonitrile
CID 15503660
7-bromo-2-ethyl-5-phenyl-3,4-dihydro-1H-isoquinolin-8-amine
CID 24757234
3-(4-bromophenyl)-1-methylpyrrole-2-carbonitrile
CID 131456047
2-methyl-3,4-dihydro-1H-isoquinoline-5-carbonitrile
CID 14528786
2-amino-4-(1,3-benzodioxol-5-yl)-6-(4-bromophenyl)benzene-1,3-dicarbonitrile
CID 5344235
8-(3-bromophenyl)-2-methyl-3,4-dihydro-1H-isoquinoline
CID 23344309
6-bromo-2-methyl-3,4-dihydro-1H-isoquinoline
CID 53408381
2,8-dimethyl-3,4-dihydro-1H-isoquinoline-7-carbonitrile
CID 82405719
3-(4-bromophenyl)-1-methylpyrazole-4-carbonitrile
CID 39096288
2-methyl-3,4-dihydro-1H-isoquinoline-7,8-diamine
CID 10035152
3-bromo-6-methyl-7,8-dihydro-5H-1,6-naphthyridine-4-carbonitrile
CID 82623202
4-(4-bromophenyl)-1-methylpyrrol-2-amine
CID 117223205

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).