7-bromo-N-[(4-methylphenyl)methyl]-3-nitroquinolin-4-amine

C17H14BrN3O2 — CID 173202822

IUPAC7-bromo-N-[(4-methylphenyl)methyl]-3-nitroquinolin-4-amine
SMILESCc1ccc(CNc2c([N+](=O)[O-])cnc3cc(Br)ccc23)cc1
InChIInChI=1S/C17H14BrN3O2/c1-11-2-4-12(5-3-11)9-20-17-14-7-6-13(18)8-15(14)19-10-16(17)21(22)23/h2-8,10H,9H2,1H3,(H,19,20)
InChIKeyQUPJLJSUNAHJNK-UHFFFAOYSA-N
MW372.22 g/mol
LogP4.83
Rot. Bonds4

About 7-bromo-N-[(4-methylphenyl)methyl]-3-nitroquinolin-4-amine

7-bromo-N-[(4-methylphenyl)methyl]-3-nitroquinolin-4-amine (PubChem CID 173202822) has the molecular formula C17H14BrN3O2 and a molecular weight of 372.22 g/mol. Its IUPAC name is 7-bromo-N-[(4-methylphenyl)methyl]-3-nitroquinolin-4-amine.

Molecular Properties

Compound Name7-bromo-N-[(4-methylphenyl)methyl]-3-nitroquinolin-4-amine
PubChem CID173202822
Molecular FormulaC17H14BrN3O2
Molecular Weight372.22 g/mol
Exact Mass371.03
IUPAC Name7-bromo-N-[(4-methylphenyl)methyl]-3-nitroquinolin-4-amine
SMILESCc1ccc(CNc2c([N+](=O)[O-])cnc3cc(Br)ccc23)cc1
InChIInChI=1S/C17H14BrN3O2/c1-11-2-4-12(5-3-11)9-20-17-14-7-6-13(18)8-15(14)19-10-16(17)21(22)23/h2-8,10H,9H2,1H3,(H,19,20)
InChIKeyQUPJLJSUNAHJNK-UHFFFAOYSA-N
XLogP4.83
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.22
LogP ≤ 54.83
H-Bond Donors ≤ 51
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

[1-[(7-bromo-3-nitroquinolin-4-yl)amino]-2-methylpropan-2-yl]carbamic acid
CID 68818638
3-[(7-bromo-3-nitroquinolin-4-yl)amino]propan-1-ol
CID 66619878
4-[[(3-nitroquinolin-4-yl)amino]methyl]phenol
CID 171398102
ethyl 3-[(7-bromo-3-nitroquinolin-4-yl)amino]benzoate
CID 67513823
N-[(4-bromophenyl)methyl]-5-methyl-4-nitropyridin-2-amine
CID 83266878
N-(6-bromo-3-nitroquinolin-4-yl)-N'-propan-2-ylethane-1,2-diamine
CID 62664666
N-[[4-(methoxymethoxy)-3-methylphenyl]methyl]-3-nitroquinolin-4-amine
CID 150249163
N-[(4-ethylphenyl)methyl]-5-methyl-3-nitropyridin-2-amine
CID 103704940
7-N-ethyl-4-N-[(4-methylphenyl)methyl]-6-nitroquinazoline-4,7-diamine
CID 22921892
3-bromo-N-[(4-methylphenyl)methyl]-4-nitroaniline
CID 82864429
6-[(4-methylphenyl)methylamino]-5-nitropyridine-3-carboxylic acid
CID 81442087
2,4-difluoro-N-[(4-methylphenyl)methyl]-6-nitroaniline
CID 81310409

Frequently Asked Questions

What is the IUPAC name of 7-bromo-N-[(4-methylphenyl)methyl]-3-nitroquinolin-4-amine?
The IUPAC name of 7-bromo-N-[(4-methylphenyl)methyl]-3-nitroquinolin-4-amine (CID 173202822) is 7-bromo-N-[(4-methylphenyl)methyl]-3-nitroquinolin-4-amine.
What is the SMILES notation for 7-bromo-N-[(4-methylphenyl)methyl]-3-nitroquinolin-4-amine?
The canonical SMILES for 7-bromo-N-[(4-methylphenyl)methyl]-3-nitroquinolin-4-amine is Cc1ccc(CNc2c([N+](=O)[O-])cnc3cc(Br)ccc23)cc1.
What is the InChIKey of 7-bromo-N-[(4-methylphenyl)methyl]-3-nitroquinolin-4-amine?
The InChIKey is QUPJLJSUNAHJNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN3O2/c1-11-2-4-12(5-3-11)9-20-17-14-7-6-13(18)8-15(14)19-10-16(17)21(22)23/h2-8,10H,9H2,1H3,(H,19,20).
What are the key properties of 7-bromo-N-[(4-methylphenyl)methyl]-3-nitroquinolin-4-amine?
7-bromo-N-[(4-methylphenyl)methyl]-3-nitroquinolin-4-amine has a molecular weight of 372.22 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-N-[(4-methylphenyl)methyl]-3-nitroquinolin-4-amine is sourced from PubChem (CID 173202822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).