2-N-(4-bromo-3,5-dimethylphenyl)quinoline-2,6-diamine

C17H16BrN3 — CID 107571429

IUPAC2-N-(4-bromo-3,5-dimethylphenyl)quinoline-2,6-diamine
SMILESCc1cc(Nc2ccc3cc(N)ccc3n2)cc(C)c1Br
InChIInChI=1S/C17H16BrN3/c1-10-7-14(8-11(2)17(10)18)20-16-6-3-12-9-13(19)4-5-15(12)21-16/h3-9H,19H2,1-2H3,(H,20,21)
InChIKeyOJIJCYAQACVSJD-UHFFFAOYSA-N
MW342.24 g/mol
LogP4.94
Rot. Bonds2

About 2-N-(4-bromo-3,5-dimethylphenyl)quinoline-2,6-diamine

2-N-(4-bromo-3,5-dimethylphenyl)quinoline-2,6-diamine (PubChem CID 107571429) has the molecular formula C17H16BrN3 and a molecular weight of 342.24 g/mol. Its IUPAC name is 2-N-(4-bromo-3,5-dimethylphenyl)quinoline-2,6-diamine.

Molecular Properties

Compound Name2-N-(4-bromo-3,5-dimethylphenyl)quinoline-2,6-diamine
PubChem CID107571429
Molecular FormulaC17H16BrN3
Molecular Weight342.24 g/mol
Exact Mass341.05
IUPAC Name2-N-(4-bromo-3,5-dimethylphenyl)quinoline-2,6-diamine
SMILESCc1cc(Nc2ccc3cc(N)ccc3n2)cc(C)c1Br
InChIInChI=1S/C17H16BrN3/c1-10-7-14(8-11(2)17(10)18)20-16-6-3-12-9-13(19)4-5-15(12)21-16/h3-9H,19H2,1-2H3,(H,20,21)
InChIKeyOJIJCYAQACVSJD-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-N-(3-bromophenyl)quinoline-2,6-diamine
CID 43450961
6-N-(4-bromo-3,5-dimethylphenyl)pyridine-2,6-diamine
CID 107580588
2-N-(3-fluorophenyl)quinoline-2,6-diamine
CID 43450955
2-N-(2-bromo-3-chlorophenyl)quinoline-2,6-diamine
CID 103477533
2-N-(2-fluoro-4-methylphenyl)quinoline-2,6-diamine
CID 43450982
3-N-quinolin-2-ylbenzene-1,3-diamine
CID 24695043
6-(4-bromo-3,5-dimethylanilino)-2-methylpyridine-3-carboxylic acid
CID 107575455
quinoline-2,6-diamine
CID 22018948
2-N-[(4,5-dimethylthiophen-2-yl)methyl]quinoline-2,6-diamine
CID 65246656
2-(4-amino-3-methylphenyl)quinolin-6-amine
CID 121321855
2-N-(2,3-dichlorophenyl)quinoline-2,6-diamine
CID 43450981
4-N-(4-bromo-3,5-dimethylphenyl)-2-N-methylpyrimidine-2,4-diamine
CID 107580704

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-bromo-3,5-dimethylphenyl)quinoline-2,6-diamine?
The IUPAC name of 2-N-(4-bromo-3,5-dimethylphenyl)quinoline-2,6-diamine (CID 107571429) is 2-N-(4-bromo-3,5-dimethylphenyl)quinoline-2,6-diamine.
What is the SMILES notation for 2-N-(4-bromo-3,5-dimethylphenyl)quinoline-2,6-diamine?
The canonical SMILES for 2-N-(4-bromo-3,5-dimethylphenyl)quinoline-2,6-diamine is Cc1cc(Nc2ccc3cc(N)ccc3n2)cc(C)c1Br.
What is the InChIKey of 2-N-(4-bromo-3,5-dimethylphenyl)quinoline-2,6-diamine?
The InChIKey is OJIJCYAQACVSJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3/c1-10-7-14(8-11(2)17(10)18)20-16-6-3-12-9-13(19)4-5-15(12)21-16/h3-9H,19H2,1-2H3,(H,20,21).
What are the key properties of 2-N-(4-bromo-3,5-dimethylphenyl)quinoline-2,6-diamine?
2-N-(4-bromo-3,5-dimethylphenyl)quinoline-2,6-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 2-N-(4-bromo-3,5-dimethylphenyl)quinoline-2,6-diamine is sourced from PubChem (CID 107571429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).