4-bromo-2-(quinolin-8-ylmethylamino)benzonitrile

C17H12BrN3 — CID 114902063

IUPAC4-bromo-2-(quinolin-8-ylmethylamino)benzonitrile
SMILESN#Cc1ccc(Br)cc1NCc1cccc2cccnc12
InChIInChI=1S/C17H12BrN3/c18-15-7-6-13(10-19)16(9-15)21-11-14-4-1-3-12-5-2-8-20-17(12)14/h1-9,21H,11H2
InChIKeyOTRGMVSACVFJIV-UHFFFAOYSA-N
MW338.21 g/mol
LogP4.48
Rot. Bonds3

About 4-bromo-2-(quinolin-8-ylmethylamino)benzonitrile

4-bromo-2-(quinolin-8-ylmethylamino)benzonitrile (PubChem CID 114902063) has the molecular formula C17H12BrN3 and a molecular weight of 338.21 g/mol. Its IUPAC name is 4-bromo-2-(quinolin-8-ylmethylamino)benzonitrile.

Molecular Properties

Compound Name4-bromo-2-(quinolin-8-ylmethylamino)benzonitrile
PubChem CID114902063
Molecular FormulaC17H12BrN3
Molecular Weight338.21 g/mol
Exact Mass337.02
IUPAC Name4-bromo-2-(quinolin-8-ylmethylamino)benzonitrile
SMILESN#Cc1ccc(Br)cc1NCc1cccc2cccnc12
InChIInChI=1S/C17H12BrN3/c18-15-7-6-13(10-19)16(9-15)21-11-14-4-1-3-12-5-2-8-20-17(12)14/h1-9,21H,11H2
InChIKeyOTRGMVSACVFJIV-UHFFFAOYSA-N
XLogP4.48
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.21
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 114901772
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2-chloro-4-(quinolin-8-ylmethylamino)benzonitrile
CID 43347935
2-[(2-aminophenyl)methylamino]-4-bromobenzonitrile
CID 114906877
2-bromo-N-(quinolin-8-ylmethyl)aniline
CID 28616025
2-chloro-6-(quinolin-8-ylmethylamino)benzonitrile
CID 81426754
4-bromo-2-(2,3-dihydro-1H-indol-7-ylmethylamino)benzonitrile
CID 107797533
3-(quinolin-8-ylmethylamino)benzonitrile
CID 28615937
5-bromo-N-(quinolin-8-ylmethyl)pyrimidin-2-amine
CID 78953418
4-bromo-2-[(2-methoxyphenyl)methylamino]benzonitrile
CID 24903115
4-bromo-2,6-dichloro-N-(quinolin-8-ylmethyl)aniline
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3-bromo-N-(quinolin-8-ylmethyl)pyridin-4-amine
CID 104777182

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(quinolin-8-ylmethylamino)benzonitrile?
The IUPAC name of 4-bromo-2-(quinolin-8-ylmethylamino)benzonitrile (CID 114902063) is 4-bromo-2-(quinolin-8-ylmethylamino)benzonitrile.
What is the SMILES notation for 4-bromo-2-(quinolin-8-ylmethylamino)benzonitrile?
The canonical SMILES for 4-bromo-2-(quinolin-8-ylmethylamino)benzonitrile is N#Cc1ccc(Br)cc1NCc1cccc2cccnc12.
What is the InChIKey of 4-bromo-2-(quinolin-8-ylmethylamino)benzonitrile?
The InChIKey is OTRGMVSACVFJIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrN3/c18-15-7-6-13(10-19)16(9-15)21-11-14-4-1-3-12-5-2-8-20-17(12)14/h1-9,21H,11H2.
What are the key properties of 4-bromo-2-(quinolin-8-ylmethylamino)benzonitrile?
4-bromo-2-(quinolin-8-ylmethylamino)benzonitrile has a molecular weight of 338.21 g/mol, XLogP of 4.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(quinolin-8-ylmethylamino)benzonitrile is sourced from PubChem (CID 114902063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).