N-[(4-bromophenyl)methyl]-N-methyl-8-nitroisoquinolin-5-amine

C17H14BrN3O2 — CID 31055462

IUPACN-[(4-bromophenyl)methyl]-N-methyl-8-nitroisoquinolin-5-amine
SMILESCN(Cc1ccc(Br)cc1)c1ccc([N+](=O)[O-])c2cnccc12
InChIInChI=1S/C17H14BrN3O2/c1-20(11-12-2-4-13(18)5-3-12)16-6-7-17(21(22)23)15-10-19-9-8-14(15)16/h2-10H,11H2,1H3
InChIKeyFGXUARNVQALQOT-UHFFFAOYSA-N
MW372.22 g/mol
LogP4.54
Rot. Bonds4

About N-[(4-bromophenyl)methyl]-N-methyl-8-nitroisoquinolin-5-amine

N-[(4-bromophenyl)methyl]-N-methyl-8-nitroisoquinolin-5-amine (PubChem CID 31055462) has the molecular formula C17H14BrN3O2 and a molecular weight of 372.22 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-N-methyl-8-nitroisoquinolin-5-amine.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-N-methyl-8-nitroisoquinolin-5-amine
PubChem CID31055462
Molecular FormulaC17H14BrN3O2
Molecular Weight372.22 g/mol
Exact Mass371.03
IUPAC NameN-[(4-bromophenyl)methyl]-N-methyl-8-nitroisoquinolin-5-amine
SMILESCN(Cc1ccc(Br)cc1)c1ccc([N+](=O)[O-])c2cnccc12
InChIInChI=1S/C17H14BrN3O2/c1-20(11-12-2-4-13(18)5-3-12)16-6-7-17(21(22)23)15-10-19-9-8-14(15)16/h2-10H,11H2,1H3
InChIKeyFGXUARNVQALQOT-UHFFFAOYSA-N
XLogP4.54
TPSA59.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.22
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-methyl-2-nitro-N-(pyridin-4-ylmethyl)aniline
CID 60724776
3-[methyl-(8-nitroisoquinolin-5-yl)amino]propanoic acid
CID 60987204
N-(2-ethoxyethyl)-N-methyl-8-nitroisoquinolin-5-amine
CID 133446090
N,N-diethyl-2-[methyl-(8-nitroisoquinolin-5-yl)amino]acetamide
CID 18084821
N-methyl-N-[3-(2-methylimidazol-1-yl)propyl]-8-nitroisoquinolin-5-amine
CID 133398230
2-methyl-1-[methyl-(5-nitroisoquinolin-8-yl)amino]propan-2-ol
CID 103142590
N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-8-nitroisoquinolin-5-amine
CID 133288140
N-methyl-8-nitro-N-(pyrrolidin-2-ylmethyl)isoquinolin-5-amine
CID 106618745
1-[benzyl-(8-nitroisoquinolin-5-yl)amino]-2-methylpropan-2-ol
CID 133435518
2-[2-hydroxyethyl-(8-nitroisoquinolin-5-yl)amino]ethanol
CID 61233836
N-methyl-N-[(1-methylpiperidin-3-yl)methyl]-8-nitroisoquinolin-5-amine
CID 133315097
2-methyl-3-[methyl-(5-nitroisoquinolin-8-yl)amino]propanenitrile
CID 103140594

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-N-methyl-8-nitroisoquinolin-5-amine?
The IUPAC name of N-[(4-bromophenyl)methyl]-N-methyl-8-nitroisoquinolin-5-amine (CID 31055462) is N-[(4-bromophenyl)methyl]-N-methyl-8-nitroisoquinolin-5-amine.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-N-methyl-8-nitroisoquinolin-5-amine?
The canonical SMILES for N-[(4-bromophenyl)methyl]-N-methyl-8-nitroisoquinolin-5-amine is CN(Cc1ccc(Br)cc1)c1ccc([N+](=O)[O-])c2cnccc12.
What is the InChIKey of N-[(4-bromophenyl)methyl]-N-methyl-8-nitroisoquinolin-5-amine?
The InChIKey is FGXUARNVQALQOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN3O2/c1-20(11-12-2-4-13(18)5-3-12)16-6-7-17(21(22)23)15-10-19-9-8-14(15)16/h2-10H,11H2,1H3.
What are the key properties of N-[(4-bromophenyl)methyl]-N-methyl-8-nitroisoquinolin-5-amine?
N-[(4-bromophenyl)methyl]-N-methyl-8-nitroisoquinolin-5-amine has a molecular weight of 372.22 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-N-methyl-8-nitroisoquinolin-5-amine is sourced from PubChem (CID 31055462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).