4-[[(3-bromoquinolin-8-yl)amino]methyl]benzonitrile

C17H12BrN3 — CID 116783275

IUPAC4-[[(3-bromoquinolin-8-yl)amino]methyl]benzonitrile
SMILESN#Cc1ccc(CNc2cccc3cc(Br)cnc23)cc1
InChIInChI=1S/C17H12BrN3/c18-15-8-14-2-1-3-16(17(14)21-11-15)20-10-13-6-4-12(9-19)5-7-13/h1-8,11,20H,10H2
InChIKeyOXQIHAWXSMYFIT-UHFFFAOYSA-N
MW338.21 g/mol
LogP4.48
Rot. Bonds3

About 4-[[(3-bromoquinolin-8-yl)amino]methyl]benzonitrile

4-[[(3-bromoquinolin-8-yl)amino]methyl]benzonitrile (PubChem CID 116783275) has the molecular formula C17H12BrN3 and a molecular weight of 338.21 g/mol. Its IUPAC name is 4-[[(3-bromoquinolin-8-yl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(3-bromoquinolin-8-yl)amino]methyl]benzonitrile
PubChem CID116783275
Molecular FormulaC17H12BrN3
Molecular Weight338.21 g/mol
Exact Mass337.02
IUPAC Name4-[[(3-bromoquinolin-8-yl)amino]methyl]benzonitrile
SMILESN#Cc1ccc(CNc2cccc3cc(Br)cnc23)cc1
InChIInChI=1S/C17H12BrN3/c18-15-8-14-2-1-3-16(17(14)21-11-15)20-10-13-6-4-12(9-19)5-7-13/h1-8,11,20H,10H2
InChIKeyOXQIHAWXSMYFIT-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

3-bromo-N-[(3,4-difluorophenyl)methyl]quinolin-8-amine
CID 116783370
5-[[(3-bromoquinolin-8-yl)amino]methyl]thiophene-2-carbonitrile
CID 116783421
5-[[(3-bromoquinolin-8-yl)amino]methyl]furan-2-carboxylic acid
CID 116783544
3-bromo-N-[(2,3-difluorophenyl)methyl]quinolin-8-amine
CID 116783545
3-bromo-N-[(3-methyl-2-pyridinyl)methyl]quinolin-8-amine
CID 116784241
3-bromo-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]quinolin-8-amine
CID 116784094
3-bromo-N-[(2-methyl-1,3-thiazol-5-yl)methyl]quinolin-8-amine
CID 116783537
3-bromo-N-[(3-ethylimidazol-4-yl)methyl]quinolin-8-amine
CID 116783174
N-(3-bromoquinolin-8-yl)-1-cyanomethanesulfonamide
CID 116784565
3-bromo-N-[(2-chloro-6-fluorophenyl)methyl]quinolin-8-amine
CID 116783440
3-bromo-N-[(3-methyltriazol-4-yl)methyl]quinolin-8-amine
CID 116783474
3-bromo-N-[(4-fluoro-2-methylphenyl)methyl]quinolin-8-amine
CID 116783232

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-bromoquinolin-8-yl)amino]methyl]benzonitrile?
The IUPAC name of 4-[[(3-bromoquinolin-8-yl)amino]methyl]benzonitrile (CID 116783275) is 4-[[(3-bromoquinolin-8-yl)amino]methyl]benzonitrile.
What is the SMILES notation for 4-[[(3-bromoquinolin-8-yl)amino]methyl]benzonitrile?
The canonical SMILES for 4-[[(3-bromoquinolin-8-yl)amino]methyl]benzonitrile is N#Cc1ccc(CNc2cccc3cc(Br)cnc23)cc1.
What is the InChIKey of 4-[[(3-bromoquinolin-8-yl)amino]methyl]benzonitrile?
The InChIKey is OXQIHAWXSMYFIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrN3/c18-15-8-14-2-1-3-16(17(14)21-11-15)20-10-13-6-4-12(9-19)5-7-13/h1-8,11,20H,10H2.
What are the key properties of 4-[[(3-bromoquinolin-8-yl)amino]methyl]benzonitrile?
4-[[(3-bromoquinolin-8-yl)amino]methyl]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-[[(3-bromoquinolin-8-yl)amino]methyl]benzonitrile is sourced from PubChem (CID 116783275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).