3-(aminomethyl)-N-(2-chloro-5-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine

C15H21ClFN3 — CID 107527969

IUPAC3-(aminomethyl)-N-(2-chloro-5-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine
SMILESCN1C2CCC1CC(CN)(Nc1cc(F)ccc1Cl)C2
InChIInChI=1S/C15H21ClFN3/c1-20-11-3-4-12(20)8-15(7-11,9-18)19-14-6-10(17)2-5-13(14)16/h2,5-6,11-12,19H,3-4,7-9,18H2,1H3
InChIKeyJQHWJRFLNYPCBG-UHFFFAOYSA-N
MW297.80 g/mol
LogP2.85
Rot. Bonds3

About 3-(aminomethyl)-N-(2-chloro-5-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine

3-(aminomethyl)-N-(2-chloro-5-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine (PubChem CID 107527969) has the molecular formula C15H21ClFN3 and a molecular weight of 297.80 g/mol. Its IUPAC name is 3-(aminomethyl)-N-(2-chloro-5-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine.

Molecular Properties

Compound Name3-(aminomethyl)-N-(2-chloro-5-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine
PubChem CID107527969
Molecular FormulaC15H21ClFN3
Molecular Weight297.80 g/mol
Exact Mass297.14
IUPAC Name3-(aminomethyl)-N-(2-chloro-5-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine
SMILESCN1C2CCC1CC(CN)(Nc1cc(F)ccc1Cl)C2
InChIInChI=1S/C15H21ClFN3/c1-20-11-3-4-12(20)8-15(7-11,9-18)19-14-6-10(17)2-5-13(14)16/h2,5-6,11-12,19H,3-4,7-9,18H2,1H3
InChIKeyJQHWJRFLNYPCBG-UHFFFAOYSA-N
XLogP2.85
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.80
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N-(2-chloro-5-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine?
The IUPAC name of 3-(aminomethyl)-N-(2-chloro-5-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine (CID 107527969) is 3-(aminomethyl)-N-(2-chloro-5-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine.
What is the SMILES notation for 3-(aminomethyl)-N-(2-chloro-5-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine?
The canonical SMILES for 3-(aminomethyl)-N-(2-chloro-5-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine is CN1C2CCC1CC(CN)(Nc1cc(F)ccc1Cl)C2.
What is the InChIKey of 3-(aminomethyl)-N-(2-chloro-5-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine?
The InChIKey is JQHWJRFLNYPCBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClFN3/c1-20-11-3-4-12(20)8-15(7-11,9-18)19-14-6-10(17)2-5-13(14)16/h2,5-6,11-12,19H,3-4,7-9,18H2,1H3.
What are the key properties of 3-(aminomethyl)-N-(2-chloro-5-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine?
3-(aminomethyl)-N-(2-chloro-5-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine has a molecular weight of 297.80 g/mol, XLogP of 2.85, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-N-(2-chloro-5-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine is sourced from PubChem (CID 107527969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).