5-bromo-2-[methyl(2-pyrrolidin-1-ylethyl)amino]benzonitrile

C14H18BrN3 — CID 114890672

IUPAC5-bromo-2-[methyl(2-pyrrolidin-1-ylethyl)amino]benzonitrile
SMILESCN(CCN1CCCC1)c1ccc(Br)cc1C#N
InChIInChI=1S/C14H18BrN3/c1-17(8-9-18-6-2-3-7-18)14-5-4-13(15)10-12(14)11-16/h4-5,10H,2-3,6-9H2,1H3
InChIKeyRWUGLSMUZODMRT-UHFFFAOYSA-N
MW308.22 g/mol
LogP2.85
Rot. Bonds4

About 5-bromo-2-[methyl(2-pyrrolidin-1-ylethyl)amino]benzonitrile

5-bromo-2-[methyl(2-pyrrolidin-1-ylethyl)amino]benzonitrile (PubChem CID 114890672) has the molecular formula C14H18BrN3 and a molecular weight of 308.22 g/mol. Its IUPAC name is 5-bromo-2-[methyl(2-pyrrolidin-1-ylethyl)amino]benzonitrile.

Molecular Properties

Compound Name5-bromo-2-[methyl(2-pyrrolidin-1-ylethyl)amino]benzonitrile
PubChem CID114890672
Molecular FormulaC14H18BrN3
Molecular Weight308.22 g/mol
Exact Mass307.07
IUPAC Name5-bromo-2-[methyl(2-pyrrolidin-1-ylethyl)amino]benzonitrile
SMILESCN(CCN1CCCC1)c1ccc(Br)cc1C#N
InChIInChI=1S/C14H18BrN3/c1-17(8-9-18-6-2-3-7-18)14-5-4-13(15)10-12(14)11-16/h4-5,10H,2-3,6-9H2,1H3
InChIKeyRWUGLSMUZODMRT-UHFFFAOYSA-N
XLogP2.85
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.22
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-3-fluoro-4-[methyl(2-pyrrolidin-1-ylethyl)amino]benzonitrile
CID 107533663
4-methoxy-2-[methyl(2-pyrrolidin-1-ylethyl)amino]benzonitrile
CID 81306441
5-bromo-2-[methyl-[3-(methylamino)propyl]amino]benzonitrile
CID 114894134
2-chloro-6-[methyl(2-pyrrolidin-1-ylethyl)amino]benzonitrile
CID 55161481
5-bromo-2-(2-pyrrolidin-1-ylethoxy)benzonitrile
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1-[3-bromo-4-[methyl(2-pyrrolidin-1-ylethyl)amino]phenyl]ethanol
CID 55163814
5-bromo-2-[cyclopentyl(methyl)amino]benzonitrile
CID 114890449
5-bromo-2-[methyl(piperidin-3-ylmethyl)amino]benzonitrile
CID 106642648
3-N,4-dimethyl-3-N-(2-pyrrolidin-1-ylethyl)benzene-1,3-diamine
CID 63206743
5-bromo-2-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]aniline
CID 79712715
4-bromo-2-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]benzonitrile
CID 114901546
4-fluoro-2-N-methyl-2-N-(2-pyrrolidin-1-ylethyl)benzene-1,2-diamine
CID 63206874

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[methyl(2-pyrrolidin-1-ylethyl)amino]benzonitrile?
The IUPAC name of 5-bromo-2-[methyl(2-pyrrolidin-1-ylethyl)amino]benzonitrile (CID 114890672) is 5-bromo-2-[methyl(2-pyrrolidin-1-ylethyl)amino]benzonitrile.
What is the SMILES notation for 5-bromo-2-[methyl(2-pyrrolidin-1-ylethyl)amino]benzonitrile?
The canonical SMILES for 5-bromo-2-[methyl(2-pyrrolidin-1-ylethyl)amino]benzonitrile is CN(CCN1CCCC1)c1ccc(Br)cc1C#N.
What is the InChIKey of 5-bromo-2-[methyl(2-pyrrolidin-1-ylethyl)amino]benzonitrile?
The InChIKey is RWUGLSMUZODMRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3/c1-17(8-9-18-6-2-3-7-18)14-5-4-13(15)10-12(14)11-16/h4-5,10H,2-3,6-9H2,1H3.
What are the key properties of 5-bromo-2-[methyl(2-pyrrolidin-1-ylethyl)amino]benzonitrile?
5-bromo-2-[methyl(2-pyrrolidin-1-ylethyl)amino]benzonitrile has a molecular weight of 308.22 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[methyl(2-pyrrolidin-1-ylethyl)amino]benzonitrile is sourced from PubChem (CID 114890672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).