2-(3-bromo-2-methylanilino)quinoline-4-carbonitrile

C17H12BrN3 — CID 107635048

IUPAC2-(3-bromo-2-methylanilino)quinoline-4-carbonitrile
SMILESCc1c(Br)cccc1Nc1cc(C#N)c2ccccc2n1
InChIInChI=1S/C17H12BrN3/c1-11-14(18)6-4-8-15(11)20-17-9-12(10-19)13-5-2-3-7-16(13)21-17/h2-9H,1H3,(H,20,21)
InChIKeyVSHOUDDCCJCCIY-UHFFFAOYSA-N
MW338.21 g/mol
LogP4.92
Rot. Bonds2

About 2-(3-bromo-2-methylanilino)quinoline-4-carbonitrile

2-(3-bromo-2-methylanilino)quinoline-4-carbonitrile (PubChem CID 107635048) has the molecular formula C17H12BrN3 and a molecular weight of 338.21 g/mol. Its IUPAC name is 2-(3-bromo-2-methylanilino)quinoline-4-carbonitrile.

Molecular Properties

Compound Name2-(3-bromo-2-methylanilino)quinoline-4-carbonitrile
PubChem CID107635048
Molecular FormulaC17H12BrN3
Molecular Weight338.21 g/mol
Exact Mass337.02
IUPAC Name2-(3-bromo-2-methylanilino)quinoline-4-carbonitrile
SMILESCc1c(Br)cccc1Nc1cc(C#N)c2ccccc2n1
InChIInChI=1S/C17H12BrN3/c1-11-14(18)6-4-8-15(11)20-17-9-12(10-19)13-5-2-3-7-16(13)21-17/h2-9H,1H3,(H,20,21)
InChIKeyVSHOUDDCCJCCIY-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

2-(2,4-dimethylanilino)quinoline-4-carbonitrile
CID 63883902
2-(2-methoxyanilino)quinoline-4-carbonitrile
CID 63885647
2-anilinoquinoline-4-carbonitrile
CID 63884486
N-(2,3-dimethylphenyl)-4-methylquinolin-2-amine;hydrochloride
CID 56728827
2-[(2,2-dimethylcyclopropyl)amino]quinoline-4-carbonitrile
CID 63885823
N-(3-chloro-2-methylphenyl)-4-methylquinolin-2-amine
CID 5204152
4-(3-bromo-2-methylanilino)-2,6-dimethylpyridine-3-carbonitrile
CID 107635030
2-[3-(hydroxymethyl)pentan-3-ylamino]quinoline-4-carbonitrile
CID 63884076
4-(3-bromo-2-methylanilino)-2,3-difluorobenzonitrile
CID 107934305
2-(4-methylpentan-2-ylamino)quinoline-4-carbonitrile
CID 63884068
4-N-(3-bromo-2-methylphenyl)-6-N-ethyl-2-methylpyrimidine-4,6-diamine
CID 107638807
N-(2-bromo-4-methylphenyl)-4-methylquinolin-2-amine
CID 11537178

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-2-methylanilino)quinoline-4-carbonitrile?
The IUPAC name of 2-(3-bromo-2-methylanilino)quinoline-4-carbonitrile (CID 107635048) is 2-(3-bromo-2-methylanilino)quinoline-4-carbonitrile.
What is the SMILES notation for 2-(3-bromo-2-methylanilino)quinoline-4-carbonitrile?
The canonical SMILES for 2-(3-bromo-2-methylanilino)quinoline-4-carbonitrile is Cc1c(Br)cccc1Nc1cc(C#N)c2ccccc2n1.
What is the InChIKey of 2-(3-bromo-2-methylanilino)quinoline-4-carbonitrile?
The InChIKey is VSHOUDDCCJCCIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrN3/c1-11-14(18)6-4-8-15(11)20-17-9-12(10-19)13-5-2-3-7-16(13)21-17/h2-9H,1H3,(H,20,21).
What are the key properties of 2-(3-bromo-2-methylanilino)quinoline-4-carbonitrile?
2-(3-bromo-2-methylanilino)quinoline-4-carbonitrile 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 2-(3-bromo-2-methylanilino)quinoline-4-carbonitrile is sourced from PubChem (CID 107635048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).