3-(2-bromoanilino)-8-methyl-8-azabicyclo[3.2.1]octane-3-carbonitrile

C15H18BrN3 — CID 54887403

IUPAC3-(2-bromoanilino)-8-methyl-8-azabicyclo[3.2.1]octane-3-carbonitrile
SMILESCN1C2CCC1CC(C#N)(Nc1ccccc1Br)C2
InChIInChI=1S/C15H18BrN3/c1-19-11-6-7-12(19)9-15(8-11,10-17)18-14-5-3-2-4-13(14)16/h2-5,11-12,18H,6-9H2,1H3
InChIKeyXGQYQBPVSCHZMA-UHFFFAOYSA-N
MW320.23 g/mol
LogP3.38
Rot. Bonds2

About 3-(2-bromoanilino)-8-methyl-8-azabicyclo[3.2.1]octane-3-carbonitrile

3-(2-bromoanilino)-8-methyl-8-azabicyclo[3.2.1]octane-3-carbonitrile (PubChem CID 54887403) has the molecular formula C15H18BrN3 and a molecular weight of 320.23 g/mol. Its IUPAC name is 3-(2-bromoanilino)-8-methyl-8-azabicyclo[3.2.1]octane-3-carbonitrile.

Molecular Properties

Compound Name3-(2-bromoanilino)-8-methyl-8-azabicyclo[3.2.1]octane-3-carbonitrile
PubChem CID54887403
Molecular FormulaC15H18BrN3
Molecular Weight320.23 g/mol
Exact Mass319.07
IUPAC Name3-(2-bromoanilino)-8-methyl-8-azabicyclo[3.2.1]octane-3-carbonitrile
SMILESCN1C2CCC1CC(C#N)(Nc1ccccc1Br)C2
InChIInChI=1S/C15H18BrN3/c1-19-11-6-7-12(19)9-15(8-11,10-17)18-14-5-3-2-4-13(14)16/h2-5,11-12,18H,6-9H2,1H3
InChIKeyXGQYQBPVSCHZMA-UHFFFAOYSA-N
XLogP3.38
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.23
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bromoanilino)-8-methyl-8-azabicyclo[3.2.1]octane-3-carbonitrile?
The IUPAC name of 3-(2-bromoanilino)-8-methyl-8-azabicyclo[3.2.1]octane-3-carbonitrile (CID 54887403) is 3-(2-bromoanilino)-8-methyl-8-azabicyclo[3.2.1]octane-3-carbonitrile.
What is the SMILES notation for 3-(2-bromoanilino)-8-methyl-8-azabicyclo[3.2.1]octane-3-carbonitrile?
The canonical SMILES for 3-(2-bromoanilino)-8-methyl-8-azabicyclo[3.2.1]octane-3-carbonitrile is CN1C2CCC1CC(C#N)(Nc1ccccc1Br)C2.
What is the InChIKey of 3-(2-bromoanilino)-8-methyl-8-azabicyclo[3.2.1]octane-3-carbonitrile?
The InChIKey is XGQYQBPVSCHZMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3/c1-19-11-6-7-12(19)9-15(8-11,10-17)18-14-5-3-2-4-13(14)16/h2-5,11-12,18H,6-9H2,1H3.
What are the key properties of 3-(2-bromoanilino)-8-methyl-8-azabicyclo[3.2.1]octane-3-carbonitrile?
3-(2-bromoanilino)-8-methyl-8-azabicyclo[3.2.1]octane-3-carbonitrile has a molecular weight of 320.23 g/mol, XLogP of 3.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromoanilino)-8-methyl-8-azabicyclo[3.2.1]octane-3-carbonitrile is sourced from PubChem (CID 54887403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).