N-(5-bromo-2-pyridinyl)-5-methyl-5-azatricyclo[4.2.0.01,3]octan-7-amine

C13H16BrN3 — CID 146513568

IUPACN-(5-bromo-2-pyridinyl)-5-methyl-5-azatricyclo[4.2.0.01,3]octan-7-amine
SMILESCN1CC2CC23CC(Nc2ccc(Br)cn2)C13
InChIInChI=1S/C13H16BrN3/c1-17-7-8-4-13(8)5-10(12(13)17)16-11-3-2-9(14)6-15-11/h2-3,6,8,10,12H,4-5,7H2,1H3,(H,15,16)
InChIKeyYSFXTEHKWLBQST-UHFFFAOYSA-N
MW294.20 g/mol
LogP2.35
Rot. Bonds2

About N-(5-bromo-2-pyridinyl)-5-methyl-5-azatricyclo[4.2.0.01,3]octan-7-amine

N-(5-bromo-2-pyridinyl)-5-methyl-5-azatricyclo[4.2.0.01,3]octan-7-amine (PubChem CID 146513568) has the molecular formula C13H16BrN3 and a molecular weight of 294.20 g/mol. Its IUPAC name is N-(5-bromo-2-pyridinyl)-5-methyl-5-azatricyclo[4.2.0.01,3]octan-7-amine.

Molecular Properties

Compound NameN-(5-bromo-2-pyridinyl)-5-methyl-5-azatricyclo[4.2.0.01,3]octan-7-amine
PubChem CID146513568
Molecular FormulaC13H16BrN3
Molecular Weight294.20 g/mol
Exact Mass293.05
IUPAC NameN-(5-bromo-2-pyridinyl)-5-methyl-5-azatricyclo[4.2.0.01,3]octan-7-amine
SMILESCN1CC2CC23CC(Nc2ccc(Br)cn2)C13
InChIInChI=1S/C13H16BrN3/c1-17-7-8-4-13(8)5-10(12(13)17)16-11-3-2-9(14)6-15-11/h2-3,6,8,10,12H,4-5,7H2,1H3,(H,15,16)
InChIKeyYSFXTEHKWLBQST-UHFFFAOYSA-N
XLogP2.35
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.20
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-pyridinyl)-5-methyl-5-azatricyclo[4.2.0.01,3]octan-7-amine?
The IUPAC name of N-(5-bromo-2-pyridinyl)-5-methyl-5-azatricyclo[4.2.0.01,3]octan-7-amine (CID 146513568) is N-(5-bromo-2-pyridinyl)-5-methyl-5-azatricyclo[4.2.0.01,3]octan-7-amine.
What is the SMILES notation for N-(5-bromo-2-pyridinyl)-5-methyl-5-azatricyclo[4.2.0.01,3]octan-7-amine?
The canonical SMILES for N-(5-bromo-2-pyridinyl)-5-methyl-5-azatricyclo[4.2.0.01,3]octan-7-amine is CN1CC2CC23CC(Nc2ccc(Br)cn2)C13.
What is the InChIKey of N-(5-bromo-2-pyridinyl)-5-methyl-5-azatricyclo[4.2.0.01,3]octan-7-amine?
The InChIKey is YSFXTEHKWLBQST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3/c1-17-7-8-4-13(8)5-10(12(13)17)16-11-3-2-9(14)6-15-11/h2-3,6,8,10,12H,4-5,7H2,1H3,(H,15,16).
What are the key properties of N-(5-bromo-2-pyridinyl)-5-methyl-5-azatricyclo[4.2.0.01,3]octan-7-amine?
N-(5-bromo-2-pyridinyl)-5-methyl-5-azatricyclo[4.2.0.01,3]octan-7-amine has a molecular weight of 294.20 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-pyridinyl)-5-methyl-5-azatricyclo[4.2.0.01,3]octan-7-amine is sourced from PubChem (CID 146513568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).