2-[(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)methyl]-6-bromophenol

C15H21BrN2O — CID 61390738

IUPAC2-[(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)methyl]-6-bromophenol
SMILESOc1c(Br)cccc1CNC1CCN2CCCCC12
InChIInChI=1S/C15H21BrN2O/c16-12-5-3-4-11(15(12)19)10-17-13-7-9-18-8-2-1-6-14(13)18/h3-5,13-14,17,19H,1-2,6-10H2
InChIKeyYOLNYERESDMMCT-UHFFFAOYSA-N
MW325.25 g/mol
LogP2.87
Rot. Bonds3

About 2-[(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)methyl]-6-bromophenol

2-[(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)methyl]-6-bromophenol (PubChem CID 61390738) has the molecular formula C15H21BrN2O and a molecular weight of 325.25 g/mol. Its IUPAC name is 2-[(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)methyl]-6-bromophenol.

Molecular Properties

Compound Name2-[(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)methyl]-6-bromophenol
PubChem CID61390738
Molecular FormulaC15H21BrN2O
Molecular Weight325.25 g/mol
Exact Mass324.08
IUPAC Name2-[(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)methyl]-6-bromophenol
SMILESOc1c(Br)cccc1CNC1CCN2CCCCC12
InChIInChI=1S/C15H21BrN2O/c16-12-5-3-4-11(15(12)19)10-17-13-7-9-18-8-2-1-6-14(13)18/h3-5,13-14,17,19H,1-2,6-10H2
InChIKeyYOLNYERESDMMCT-UHFFFAOYSA-N
XLogP2.87
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.25
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)methyl]-6-bromophenol?
The IUPAC name of 2-[(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)methyl]-6-bromophenol (CID 61390738) is 2-[(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)methyl]-6-bromophenol.
What is the SMILES notation for 2-[(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)methyl]-6-bromophenol?
The canonical SMILES for 2-[(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)methyl]-6-bromophenol is Oc1c(Br)cccc1CNC1CCN2CCCCC12.
What is the InChIKey of 2-[(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)methyl]-6-bromophenol?
The InChIKey is YOLNYERESDMMCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O/c16-12-5-3-4-11(15(12)19)10-17-13-7-9-18-8-2-1-6-14(13)18/h3-5,13-14,17,19H,1-2,6-10H2.
What are the key properties of 2-[(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)methyl]-6-bromophenol?
2-[(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)methyl]-6-bromophenol has a molecular weight of 325.25 g/mol, XLogP of 2.87, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)methyl]-6-bromophenol is sourced from PubChem (CID 61390738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).