N-(3-bromo-5-methoxyphenyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine

C15H21BrN2O — CID 82858003

IUPACN-(3-bromo-5-methoxyphenyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine
SMILESCOc1cc(Br)cc(NC2CCN3CCCCC23)c1
InChIInChI=1S/C15H21BrN2O/c1-19-13-9-11(16)8-12(10-13)17-14-5-7-18-6-3-2-4-15(14)18/h8-10,14-15,17H,2-7H2,1H3
InChIKeyWPXPRYXNKDOJFC-UHFFFAOYSA-N
MW325.25 g/mol
LogP3.50
Rot. Bonds3

About N-(3-bromo-5-methoxyphenyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine

N-(3-bromo-5-methoxyphenyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine (PubChem CID 82858003) has the molecular formula C15H21BrN2O and a molecular weight of 325.25 g/mol. Its IUPAC name is N-(3-bromo-5-methoxyphenyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine.

Molecular Properties

Compound NameN-(3-bromo-5-methoxyphenyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine
PubChem CID82858003
Molecular FormulaC15H21BrN2O
Molecular Weight325.25 g/mol
Exact Mass324.08
IUPAC NameN-(3-bromo-5-methoxyphenyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine
SMILESCOc1cc(Br)cc(NC2CCN3CCCCC23)c1
InChIInChI=1S/C15H21BrN2O/c1-19-13-9-11(16)8-12(10-13)17-14-5-7-18-6-3-2-4-15(14)18/h8-10,14-15,17H,2-7H2,1H3
InChIKeyWPXPRYXNKDOJFC-UHFFFAOYSA-N
XLogP3.50
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.25
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-5-methoxyphenyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine?
The IUPAC name of N-(3-bromo-5-methoxyphenyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine (CID 82858003) is N-(3-bromo-5-methoxyphenyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine.
What is the SMILES notation for N-(3-bromo-5-methoxyphenyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine?
The canonical SMILES for N-(3-bromo-5-methoxyphenyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine is COc1cc(Br)cc(NC2CCN3CCCCC23)c1.
What is the InChIKey of N-(3-bromo-5-methoxyphenyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine?
The InChIKey is WPXPRYXNKDOJFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O/c1-19-13-9-11(16)8-12(10-13)17-14-5-7-18-6-3-2-4-15(14)18/h8-10,14-15,17H,2-7H2,1H3.
What are the key properties of N-(3-bromo-5-methoxyphenyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine?
N-(3-bromo-5-methoxyphenyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine has a molecular weight of 325.25 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-5-methoxyphenyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine is sourced from PubChem (CID 82858003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).