4-N-(3-bromo-2-methylphenyl)-2-methylquinoline-4,6-diamine

C17H16BrN3 — CID 107633720

IUPAC4-N-(3-bromo-2-methylphenyl)-2-methylquinoline-4,6-diamine
SMILESCc1cc(Nc2cccc(Br)c2C)c2cc(N)ccc2n1
InChIInChI=1S/C17H16BrN3/c1-10-8-17(13-9-12(19)6-7-16(13)20-10)21-15-5-3-4-14(18)11(15)2/h3-9H,19H2,1-2H3,(H,20,21)
InChIKeyQOXHAGXIVGSUBP-UHFFFAOYSA-N
MW342.24 g/mol
LogP4.94
Rot. Bonds2

About 4-N-(3-bromo-2-methylphenyl)-2-methylquinoline-4,6-diamine

4-N-(3-bromo-2-methylphenyl)-2-methylquinoline-4,6-diamine (PubChem CID 107633720) has the molecular formula C17H16BrN3 and a molecular weight of 342.24 g/mol. Its IUPAC name is 4-N-(3-bromo-2-methylphenyl)-2-methylquinoline-4,6-diamine.

Molecular Properties

Compound Name4-N-(3-bromo-2-methylphenyl)-2-methylquinoline-4,6-diamine
PubChem CID107633720
Molecular FormulaC17H16BrN3
Molecular Weight342.24 g/mol
Exact Mass341.05
IUPAC Name4-N-(3-bromo-2-methylphenyl)-2-methylquinoline-4,6-diamine
SMILESCc1cc(Nc2cccc(Br)c2C)c2cc(N)ccc2n1
InChIInChI=1S/C17H16BrN3/c1-10-8-17(13-9-12(19)6-7-16(13)20-10)21-15-5-3-4-14(18)11(15)2/h3-9H,19H2,1-2H3,(H,20,21)
InChIKeyQOXHAGXIVGSUBP-UHFFFAOYSA-N
XLogP4.94
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.24
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-4-N-(4-methylphenyl)quinoline-4,6-diamine
CID 22417903
4-(3-bromo-2-methylanilino)-2,6-dimethylpyridine-3-carbonitrile
CID 107635030
4-N-(2,2-difluoroethyl)-2-methylquinoline-4,6-diamine
CID 113383859
ethyl 4-(2,3-dimethylanilino)-2-methylquinoline-6-carboxylate
CID 2791220
4-N-(3-bromo-2-methylphenyl)pyridine-3,4-diamine
CID 107633766
2-methyl-4-N-(3-methylcyclopentyl)quinoline-4,6-diamine
CID 114543215
3-[(6-bromo-2-methylquinolin-4-yl)amino]phenol;hydrochloride
CID 52994929
3-N-(3-bromo-2-methylphenyl)pyrazine-2,3-diamine
CID 107638555
2-methyl-4-N-(thiolan-3-ylmethyl)quinoline-4,6-diamine
CID 107294982
3-[(6-amino-2-methylquinolin-4-yl)amino]-4-methylpentan-1-ol
CID 106348264
2-(3-bromo-2-methylanilino)quinoline-4-carbonitrile
CID 107635048
2-methyl-4-methylsulfanylquinolin-6-amine
CID 18007705

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-bromo-2-methylphenyl)-2-methylquinoline-4,6-diamine?
The IUPAC name of 4-N-(3-bromo-2-methylphenyl)-2-methylquinoline-4,6-diamine (CID 107633720) is 4-N-(3-bromo-2-methylphenyl)-2-methylquinoline-4,6-diamine.
What is the SMILES notation for 4-N-(3-bromo-2-methylphenyl)-2-methylquinoline-4,6-diamine?
The canonical SMILES for 4-N-(3-bromo-2-methylphenyl)-2-methylquinoline-4,6-diamine is Cc1cc(Nc2cccc(Br)c2C)c2cc(N)ccc2n1.
What is the InChIKey of 4-N-(3-bromo-2-methylphenyl)-2-methylquinoline-4,6-diamine?
The InChIKey is QOXHAGXIVGSUBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3/c1-10-8-17(13-9-12(19)6-7-16(13)20-10)21-15-5-3-4-14(18)11(15)2/h3-9H,19H2,1-2H3,(H,20,21).
What are the key properties of 4-N-(3-bromo-2-methylphenyl)-2-methylquinoline-4,6-diamine?
4-N-(3-bromo-2-methylphenyl)-2-methylquinoline-4,6-diamine has a molecular weight of 342.24 g/mol, XLogP of 4.94, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-bromo-2-methylphenyl)-2-methylquinoline-4,6-diamine is sourced from PubChem (CID 107633720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).