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

C15H20BrN3 — CID 82810078

IUPAC3-bromo-4-[2-[2-(methylamino)ethyl]piperidin-1-yl]benzonitrile
SMILESCNCCC1CCCCN1c1ccc(C#N)cc1Br
InChIInChI=1S/C15H20BrN3/c1-18-8-7-13-4-2-3-9-19(13)15-6-5-12(11-17)10-14(15)16/h5-6,10,13,18H,2-4,7-9H2,1H3
InChIKeyHGQGWYQWCCMHDD-UHFFFAOYSA-N
MW322.25 g/mol
LogP3.29
Rot. Bonds4

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

3-bromo-4-[2-[2-(methylamino)ethyl]piperidin-1-yl]benzonitrile (PubChem CID 82810078) has the molecular formula C15H20BrN3 and a molecular weight of 322.25 g/mol. Its IUPAC name is 3-bromo-4-[2-[2-(methylamino)ethyl]piperidin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-bromo-4-[2-[2-(methylamino)ethyl]piperidin-1-yl]benzonitrile
PubChem CID82810078
Molecular FormulaC15H20BrN3
Molecular Weight322.25 g/mol
Exact Mass321.08
IUPAC Name3-bromo-4-[2-[2-(methylamino)ethyl]piperidin-1-yl]benzonitrile
SMILESCNCCC1CCCCN1c1ccc(C#N)cc1Br
InChIInChI=1S/C15H20BrN3/c1-18-8-7-13-4-2-3-9-19(13)15-6-5-12(11-17)10-14(15)16/h5-6,10,13,18H,2-4,7-9H2,1H3
InChIKeyHGQGWYQWCCMHDD-UHFFFAOYSA-N
XLogP3.29
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.25
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-bromo-4-cyanophenyl)-N-methylpiperidine-2-carboxamide
CID 82797388
3-fluoro-4-[2-(methylaminomethyl)piperidin-1-yl]benzonitrile
CID 63253463
3-fluoro-5-[2-[2-(methylamino)ethyl]piperidin-1-yl]benzonitrile
CID 102819045
3-fluoro-4-(2-propylpiperidin-1-yl)benzonitrile
CID 83056403
2-[1-[4-bromo-2-(trifluoromethyl)phenyl]piperidin-2-yl]-N-methylethanamine
CID 65484017
1-(2-bromo-4-cyanophenyl)-N-methylpyrrolidine-2-carboxamide
CID 82797077
4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-bromobenzonitrile
CID 82796884
4-(2-ethylazepan-1-yl)-3-fluorobenzonitrile
CID 104689833
2-[1-[2-fluoro-4-(trifluoromethyl)phenyl]piperidin-2-yl]-N-methylethanamine
CID 107303791
3-bromo-4-[(1-methylpyrrolidin-2-yl)methylamino]benzonitrile
CID 106024719
6-[2-[2-(methylamino)ethyl]piperidin-1-yl]-5-nitropyridine-3-carbonitrile
CID 103472359
4-(azepan-1-yl)-3-bromobenzonitrile
CID 79018836

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[2-[2-(methylamino)ethyl]piperidin-1-yl]benzonitrile?
The IUPAC name of 3-bromo-4-[2-[2-(methylamino)ethyl]piperidin-1-yl]benzonitrile (CID 82810078) is 3-bromo-4-[2-[2-(methylamino)ethyl]piperidin-1-yl]benzonitrile.
What is the SMILES notation for 3-bromo-4-[2-[2-(methylamino)ethyl]piperidin-1-yl]benzonitrile?
The canonical SMILES for 3-bromo-4-[2-[2-(methylamino)ethyl]piperidin-1-yl]benzonitrile is CNCCC1CCCCN1c1ccc(C#N)cc1Br.
What is the InChIKey of 3-bromo-4-[2-[2-(methylamino)ethyl]piperidin-1-yl]benzonitrile?
The InChIKey is HGQGWYQWCCMHDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3/c1-18-8-7-13-4-2-3-9-19(13)15-6-5-12(11-17)10-14(15)16/h5-6,10,13,18H,2-4,7-9H2,1H3.
What are the key properties of 3-bromo-4-[2-[2-(methylamino)ethyl]piperidin-1-yl]benzonitrile?
3-bromo-4-[2-[2-(methylamino)ethyl]piperidin-1-yl]benzonitrile has a molecular weight of 322.25 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[2-[2-(methylamino)ethyl]piperidin-1-yl]benzonitrile is sourced from PubChem (CID 82810078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).