3-bromo-4-[(1-methylpyrrolidin-2-yl)methylamino]benzonitrile

C13H16BrN3 — CID 106024719

IUPAC3-bromo-4-[(1-methylpyrrolidin-2-yl)methylamino]benzonitrile
SMILESCN1CCCC1CNc1ccc(C#N)cc1Br
InChIInChI=1S/C13H16BrN3/c1-17-6-2-3-11(17)9-16-13-5-4-10(8-15)7-12(13)14/h4-5,7,11,16H,2-3,6,9H2,1H3
InChIKeyQOZRTJZWKXAYRG-UHFFFAOYSA-N
MW294.20 g/mol
LogP2.83
Rot. Bonds3

About 3-bromo-4-[(1-methylpyrrolidin-2-yl)methylamino]benzonitrile

3-bromo-4-[(1-methylpyrrolidin-2-yl)methylamino]benzonitrile (PubChem CID 106024719) has the molecular formula C13H16BrN3 and a molecular weight of 294.20 g/mol. Its IUPAC name is 3-bromo-4-[(1-methylpyrrolidin-2-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name3-bromo-4-[(1-methylpyrrolidin-2-yl)methylamino]benzonitrile
PubChem CID106024719
Molecular FormulaC13H16BrN3
Molecular Weight294.20 g/mol
Exact Mass293.05
IUPAC Name3-bromo-4-[(1-methylpyrrolidin-2-yl)methylamino]benzonitrile
SMILESCN1CCCC1CNc1ccc(C#N)cc1Br
InChIInChI=1S/C13H16BrN3/c1-17-6-2-3-11(17)9-16-13-5-4-10(8-15)7-12(13)14/h4-5,7,11,16H,2-3,6,9H2,1H3
InChIKeyQOZRTJZWKXAYRG-UHFFFAOYSA-N
XLogP2.83
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.20
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-3-[(1-methylpiperidin-2-yl)methylamino]benzonitrile
CID 62658328
2,4-dibromo-N-[(1-methylpiperidin-2-yl)methyl]aniline
CID 63427545
3-bromo-4-[(1-methylpyrrolidin-3-yl)methylamino]benzonitrile
CID 82798004
2-bromo-6-[(1-methylpyrrolidin-2-yl)methylamino]benzonitrile
CID 106024686
2-[(1-methylpyrrolidin-2-yl)methylamino]-5-nitrobenzonitrile
CID 47078600
3-fluoro-5-[(1-methylpyrrolidin-2-yl)methylamino]benzonitrile
CID 114138233
4-[(1-ethylpyrrolidin-2-yl)methylamino]-3-methylbenzonitrile
CID 60930598
3-chloro-4-[(1,4-dimethylpiperazin-2-yl)methylamino]benzonitrile
CID 63899175
5-fluoro-2-[(1-methylpiperidin-2-yl)methylamino]benzonitrile
CID 63672584
4-[[[(2R)-1-methylpyrrolidin-2-yl]methylamino]methyl]benzonitrile
CID 124671707
4-[2-(azepan-1-yl)ethylamino]-3-bromobenzonitrile
CID 82809933
2-chloro-6-[(1-methylpyrrolidin-2-yl)methylamino]benzonitrile
CID 106024724

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(1-methylpyrrolidin-2-yl)methylamino]benzonitrile?
The IUPAC name of 3-bromo-4-[(1-methylpyrrolidin-2-yl)methylamino]benzonitrile (CID 106024719) is 3-bromo-4-[(1-methylpyrrolidin-2-yl)methylamino]benzonitrile.
What is the SMILES notation for 3-bromo-4-[(1-methylpyrrolidin-2-yl)methylamino]benzonitrile?
The canonical SMILES for 3-bromo-4-[(1-methylpyrrolidin-2-yl)methylamino]benzonitrile is CN1CCCC1CNc1ccc(C#N)cc1Br.
What is the InChIKey of 3-bromo-4-[(1-methylpyrrolidin-2-yl)methylamino]benzonitrile?
The InChIKey is QOZRTJZWKXAYRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3/c1-17-6-2-3-11(17)9-16-13-5-4-10(8-15)7-12(13)14/h4-5,7,11,16H,2-3,6,9H2,1H3.
What are the key properties of 3-bromo-4-[(1-methylpyrrolidin-2-yl)methylamino]benzonitrile?
3-bromo-4-[(1-methylpyrrolidin-2-yl)methylamino]benzonitrile has a molecular weight of 294.20 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(1-methylpyrrolidin-2-yl)methylamino]benzonitrile is sourced from PubChem (CID 106024719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).