2-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]-5-bromobenzonitrile

C15H18BrN3 — CID 114893906

IUPAC2-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]-5-bromobenzonitrile
SMILESCN(c1ccc(Br)cc1C#N)C1CC2CCC(C1)N2
InChIInChI=1S/C15H18BrN3/c1-19(14-7-12-3-4-13(8-14)18-12)15-5-2-11(16)6-10(15)9-17/h2,5-6,12-14,18H,3-4,7-8H2,1H3
InChIKeyKMBZPLZBPVYGQJ-UHFFFAOYSA-N
MW320.23 g/mol
LogP3.04
Rot. Bonds2

About 2-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]-5-bromobenzonitrile

2-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]-5-bromobenzonitrile (PubChem CID 114893906) has the molecular formula C15H18BrN3 and a molecular weight of 320.23 g/mol. Its IUPAC name is 2-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]-5-bromobenzonitrile.

Molecular Properties

Compound Name2-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]-5-bromobenzonitrile
PubChem CID114893906
Molecular FormulaC15H18BrN3
Molecular Weight320.23 g/mol
Exact Mass319.07
IUPAC Name2-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]-5-bromobenzonitrile
SMILESCN(c1ccc(Br)cc1C#N)C1CC2CCC(C1)N2
InChIInChI=1S/C15H18BrN3/c1-19(14-7-12-3-4-13(8-14)18-12)15-5-2-11(16)6-10(15)9-17/h2,5-6,12-14,18H,3-4,7-8H2,1H3
InChIKeyKMBZPLZBPVYGQJ-UHFFFAOYSA-N
XLogP3.04
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 ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-2-[cyclopentyl(methyl)amino]benzonitrile
CID 114890449
4-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]-3-bromobenzonitrile
CID 82810191
4-bromo-2-[cyclopropyl(methyl)amino]benzonitrile
CID 114901416
5-bromo-2-[(2-hydroxycyclohexyl)-methylamino]benzonitrile
CID 102632143
4-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]-3-bromobenzamide
CID 82810072
2-(8-azabicyclo[3.2.1]octan-3-ylamino)-4-bromobenzonitrile
CID 114905423
2-[cyclopropyl(methyl)amino]-5-fluorobenzonitrile
CID 63668009
2-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]pyridine-4-carbonitrile
CID 61231862
2-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]phenol
CID 105491729
5-bromo-2-[methyl(piperidin-3-ylmethyl)amino]benzonitrile
CID 106642648
5-bromo-2-(N,2,4-trimethylanilino)benzonitrile
CID 114890621
5-bromo-2-[cyclopropyl(3-methylbutyl)amino]benzonitrile
CID 114890575

Frequently Asked Questions

What is the IUPAC name of 2-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]-5-bromobenzonitrile?
The IUPAC name of 2-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]-5-bromobenzonitrile (CID 114893906) is 2-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]-5-bromobenzonitrile.
What is the SMILES notation for 2-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]-5-bromobenzonitrile?
The canonical SMILES for 2-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]-5-bromobenzonitrile is CN(c1ccc(Br)cc1C#N)C1CC2CCC(C1)N2.
What is the InChIKey of 2-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]-5-bromobenzonitrile?
The InChIKey is KMBZPLZBPVYGQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3/c1-19(14-7-12-3-4-13(8-14)18-12)15-5-2-11(16)6-10(15)9-17/h2,5-6,12-14,18H,3-4,7-8H2,1H3.
What are the key properties of 2-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]-5-bromobenzonitrile?
2-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]-5-bromobenzonitrile has a molecular weight of 320.23 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]-5-bromobenzonitrile is sourced from PubChem (CID 114893906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).