3-[(6-bromo-2-methylquinolin-4-yl)amino]benzonitrile

C17H12BrN3 — CID 110435723

IUPAC3-[(6-bromo-2-methylquinolin-4-yl)amino]benzonitrile
SMILESCc1cc(Nc2cccc(C#N)c2)c2cc(Br)ccc2n1
InChIInChI=1S/C17H12BrN3/c1-11-7-17(15-9-13(18)5-6-16(15)20-11)21-14-4-2-3-12(8-14)10-19/h2-9H,1H3,(H,20,21)
InChIKeyAWQDZEXUQAQVOL-UHFFFAOYSA-N
MW338.21 g/mol
LogP4.92
Rot. Bonds2

About 3-[(6-bromo-2-methylquinolin-4-yl)amino]benzonitrile

3-[(6-bromo-2-methylquinolin-4-yl)amino]benzonitrile (PubChem CID 110435723) has the molecular formula C17H12BrN3 and a molecular weight of 338.21 g/mol. Its IUPAC name is 3-[(6-bromo-2-methylquinolin-4-yl)amino]benzonitrile.

Molecular Properties

Compound Name3-[(6-bromo-2-methylquinolin-4-yl)amino]benzonitrile
PubChem CID110435723
Molecular FormulaC17H12BrN3
Molecular Weight338.21 g/mol
Exact Mass337.02
IUPAC Name3-[(6-bromo-2-methylquinolin-4-yl)amino]benzonitrile
SMILESCc1cc(Nc2cccc(C#N)c2)c2cc(Br)ccc2n1
InChIInChI=1S/C17H12BrN3/c1-11-7-17(15-9-13(18)5-6-16(15)20-11)21-14-4-2-3-12(8-14)10-19/h2-9H,1H3,(H,20,21)
InChIKeyAWQDZEXUQAQVOL-UHFFFAOYSA-N
XLogP4.92
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.21
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(6-bromo-2-methylquinolin-4-yl)amino]phenol;hydrochloride
CID 52994929
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N-(3-bromophenyl)-6-ethoxy-2-methylquinolin-4-amine
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3-[(6-bromo-1H-benzimidazol-2-yl)amino]benzonitrile
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3-(3-cyanoanilino)-6-methylpyridine-2-carboxylic acid
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3-[[6-(4-bromo-2-methylanilino)pyrimidin-4-yl]amino]benzonitrile
CID 112867017
3-(4-amino-2-bromo-5-methylanilino)benzonitrile
CID 114048145
N-(3-bromophenyl)-2,8-dimethylquinolin-4-amine
CID 772388
3-[(5-bromo-2-pyridinyl)amino]benzonitrile
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3-[(2-methylquinolin-4-yl)amino]benzoic acid
CID 43419955
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3-[(3-bromo-4-pyridinyl)amino]benzonitrile
CID 104777953

Frequently Asked Questions

What is the IUPAC name of 3-[(6-bromo-2-methylquinolin-4-yl)amino]benzonitrile?
The IUPAC name of 3-[(6-bromo-2-methylquinolin-4-yl)amino]benzonitrile (CID 110435723) is 3-[(6-bromo-2-methylquinolin-4-yl)amino]benzonitrile.
What is the SMILES notation for 3-[(6-bromo-2-methylquinolin-4-yl)amino]benzonitrile?
The canonical SMILES for 3-[(6-bromo-2-methylquinolin-4-yl)amino]benzonitrile is Cc1cc(Nc2cccc(C#N)c2)c2cc(Br)ccc2n1.
What is the InChIKey of 3-[(6-bromo-2-methylquinolin-4-yl)amino]benzonitrile?
The InChIKey is AWQDZEXUQAQVOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrN3/c1-11-7-17(15-9-13(18)5-6-16(15)20-11)21-14-4-2-3-12(8-14)10-19/h2-9H,1H3,(H,20,21).
What are the key properties of 3-[(6-bromo-2-methylquinolin-4-yl)amino]benzonitrile?
3-[(6-bromo-2-methylquinolin-4-yl)amino]benzonitrile has a molecular weight of 338.21 g/mol, XLogP of 4.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-bromo-2-methylquinolin-4-yl)amino]benzonitrile is sourced from PubChem (CID 110435723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).