4-[3-aminopropyl(methyl)amino]-2-bromo-3-fluorobenzonitrile

C11H13BrFN3 — CID 107537764

IUPAC4-[3-aminopropyl(methyl)amino]-2-bromo-3-fluorobenzonitrile
SMILESCN(CCCN)c1ccc(C#N)c(Br)c1F
InChIInChI=1S/C11H13BrFN3/c1-16(6-2-5-14)9-4-3-8(7-15)10(12)11(9)13/h3-4H,2,5-6,14H2,1H3
InChIKeyLEHIZFOCDHSBAY-UHFFFAOYSA-N
MW286.15 g/mol
LogP2.24
Rot. Bonds4

About 4-[3-aminopropyl(methyl)amino]-2-bromo-3-fluorobenzonitrile

4-[3-aminopropyl(methyl)amino]-2-bromo-3-fluorobenzonitrile (PubChem CID 107537764) has the molecular formula C11H13BrFN3 and a molecular weight of 286.15 g/mol. Its IUPAC name is 4-[3-aminopropyl(methyl)amino]-2-bromo-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[3-aminopropyl(methyl)amino]-2-bromo-3-fluorobenzonitrile
PubChem CID107537764
Molecular FormulaC11H13BrFN3
Molecular Weight286.15 g/mol
Exact Mass285.03
IUPAC Name4-[3-aminopropyl(methyl)amino]-2-bromo-3-fluorobenzonitrile
SMILESCN(CCCN)c1ccc(C#N)c(Br)c1F
InChIInChI=1S/C11H13BrFN3/c1-16(6-2-5-14)9-4-3-8(7-15)10(12)11(9)13/h3-4H,2,5-6,14H2,1H3
InChIKeyLEHIZFOCDHSBAY-UHFFFAOYSA-N
XLogP2.24
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.15
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[3-aminopropyl(methyl)amino]-2-bromo-3-fluorobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-bromo-3-fluoro-4-[methyl(2-pyrrolidin-1-ylethyl)amino]benzonitrile
CID 107533663
2-bromo-4-[(4-bromophenyl)methyl-methylamino]-3-fluorobenzonitrile
CID 107533315
2-bromo-4-[2-cyanopropyl(methyl)amino]-3-fluorobenzonitrile
CID 107532959
2-bromo-4-(2-cyano-N-methylanilino)-3-fluorobenzonitrile
CID 107532974
2-bromo-3-fluoro-4-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]benzonitrile
CID 107534032
2-bromo-3-fluoro-4-[methyl(pyridin-3-ylmethyl)amino]benzonitrile
CID 107533248
2-bromo-3-fluoro-4-[methyl(oxan-2-ylmethyl)amino]benzonitrile
CID 107533332
2-bromo-4-[(3-chlorophenyl)methyl-methylamino]-3-fluorobenzonitrile
CID 107533312
2-bromo-4-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]-3-fluorobenzonitrile
CID 107533490
4-(3-aminopropylamino)-2-bromo-3-fluorobenzonitrile
CID 107535774
2-bromo-3-fluoro-4-[1-(2-fluorophenyl)ethyl-methylamino]benzonitrile
CID 107533639
2-bromo-3-fluoro-4-[2-hydroxyethyl(pentan-3-yl)amino]benzonitrile
CID 107533456

Frequently Asked Questions

What is the IUPAC name of 4-[3-aminopropyl(methyl)amino]-2-bromo-3-fluorobenzonitrile?
The IUPAC name of 4-[3-aminopropyl(methyl)amino]-2-bromo-3-fluorobenzonitrile (CID 107537764) is 4-[3-aminopropyl(methyl)amino]-2-bromo-3-fluorobenzonitrile.
What is the SMILES notation for 4-[3-aminopropyl(methyl)amino]-2-bromo-3-fluorobenzonitrile?
The canonical SMILES for 4-[3-aminopropyl(methyl)amino]-2-bromo-3-fluorobenzonitrile is CN(CCCN)c1ccc(C#N)c(Br)c1F.
What is the InChIKey of 4-[3-aminopropyl(methyl)amino]-2-bromo-3-fluorobenzonitrile?
The InChIKey is LEHIZFOCDHSBAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrFN3/c1-16(6-2-5-14)9-4-3-8(7-15)10(12)11(9)13/h3-4H,2,5-6,14H2,1H3.
What are the key properties of 4-[3-aminopropyl(methyl)amino]-2-bromo-3-fluorobenzonitrile?
4-[3-aminopropyl(methyl)amino]-2-bromo-3-fluorobenzonitrile has a molecular weight of 286.15 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-aminopropyl(methyl)amino]-2-bromo-3-fluorobenzonitrile is sourced from PubChem (CID 107537764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).