2-bromo-4-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]-3-fluorobenzonitrile

C15H21BrFN3 — CID 107533490

IUPAC2-bromo-4-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]-3-fluorobenzonitrile
SMILESCC(C)CN(CCN(C)C)c1ccc(C#N)c(Br)c1F
InChIInChI=1S/C15H21BrFN3/c1-11(2)10-20(8-7-19(3)4)13-6-5-12(9-18)14(16)15(13)17/h5-6,11H,7-8,10H2,1-4H3
InChIKeyRMSSQTQFWSJFIX-UHFFFAOYSA-N
MW342.26 g/mol
LogP3.48
Rot. Bonds6

About 2-bromo-4-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]-3-fluorobenzonitrile

2-bromo-4-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]-3-fluorobenzonitrile (PubChem CID 107533490) has the molecular formula C15H21BrFN3 and a molecular weight of 342.26 g/mol. Its IUPAC name is 2-bromo-4-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]-3-fluorobenzonitrile.

Molecular Properties

Compound Name2-bromo-4-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]-3-fluorobenzonitrile
PubChem CID107533490
Molecular FormulaC15H21BrFN3
Molecular Weight342.26 g/mol
Exact Mass341.09
IUPAC Name2-bromo-4-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]-3-fluorobenzonitrile
SMILESCC(C)CN(CCN(C)C)c1ccc(C#N)c(Br)c1F
InChIInChI=1S/C15H21BrFN3/c1-11(2)10-20(8-7-19(3)4)13-6-5-12(9-18)14(16)15(13)17/h5-6,11H,7-8,10H2,1-4H3
InChIKeyRMSSQTQFWSJFIX-UHFFFAOYSA-N
XLogP3.48
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.26
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-4-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]-3-fluorobenzoic acid
CID 107540166
2-bromo-4-[2-cyanopropyl(methyl)amino]-3-fluorobenzonitrile
CID 107532959
2-bromo-3-fluoro-4-[2-methylpropyl(pyrrolidin-2-ylmethyl)amino]benzonitrile
CID 107537803
2,3-difluoro-4-[2-methoxyethyl(2-methylpropyl)amino]benzonitrile
CID 107933567
2-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]-6-fluorobenzonitrile
CID 79513302
2-bromo-3-fluoro-4-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]benzonitrile
CID 107534032
4-[3-aminopropyl(methyl)amino]-2-bromo-3-fluorobenzonitrile
CID 107537764
2-bromo-3-fluoro-4-[prop-2-enyl(propyl)amino]benzonitrile
CID 107533918
2-(3-bromo-4-cyano-2-fluoro-N-propylanilino)acetic acid
CID 107532805
2-(3-bromo-4-cyano-N-ethyl-2-fluoroanilino)-N,N-dimethylacetamide
CID 107533352
2-bromo-3-fluoro-4-[propan-2-yl(prop-2-enyl)amino]benzonitrile
CID 107533919
2-bromo-4-(2-cyano-N-methylanilino)-3-fluorobenzonitrile
CID 107532974

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]-3-fluorobenzonitrile?
The IUPAC name of 2-bromo-4-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]-3-fluorobenzonitrile (CID 107533490) is 2-bromo-4-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]-3-fluorobenzonitrile.
What is the SMILES notation for 2-bromo-4-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]-3-fluorobenzonitrile?
The canonical SMILES for 2-bromo-4-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]-3-fluorobenzonitrile is CC(C)CN(CCN(C)C)c1ccc(C#N)c(Br)c1F.
What is the InChIKey of 2-bromo-4-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]-3-fluorobenzonitrile?
The InChIKey is RMSSQTQFWSJFIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrFN3/c1-11(2)10-20(8-7-19(3)4)13-6-5-12(9-18)14(16)15(13)17/h5-6,11H,7-8,10H2,1-4H3.
What are the key properties of 2-bromo-4-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]-3-fluorobenzonitrile?
2-bromo-4-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]-3-fluorobenzonitrile has a molecular weight of 342.26 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]-3-fluorobenzonitrile is sourced from PubChem (CID 107533490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).