2-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyliminomethyl]-6-bromophenol

C17H23BrN2O — CID 135623708

IUPAC2-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyliminomethyl]-6-bromophenol
SMILESOc1c(Br)cccc1/C=N/C[C@@H]1CCCN2CCCC[C@H]12
InChIInChI=1S/C17H23BrN2O/c18-15-7-3-5-14(17(15)21)12-19-11-13-6-4-10-20-9-2-1-8-16(13)20/h3,5,7,12-13,16,21H,1-2,4,6,8-11H2/b19-12+/t13-,16+/m0/s1
InChIKeyNICFMMXVUWIJMR-LOLXLMDRSA-N
MW351.29 g/mol
LogP3.84
Rot. Bonds3

About 2-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyliminomethyl]-6-bromophenol

2-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyliminomethyl]-6-bromophenol (PubChem CID 135623708) has the molecular formula C17H23BrN2O and a molecular weight of 351.29 g/mol. Its IUPAC name is 2-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyliminomethyl]-6-bromophenol.

Molecular Properties

Compound Name2-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyliminomethyl]-6-bromophenol
PubChem CID135623708
Molecular FormulaC17H23BrN2O
Molecular Weight351.29 g/mol
Exact Mass350.10
IUPAC Name2-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyliminomethyl]-6-bromophenol
SMILESOc1c(Br)cccc1/C=N/C[C@@H]1CCCN2CCCC[C@H]12
InChIInChI=1S/C17H23BrN2O/c18-15-7-3-5-14(17(15)21)12-19-11-13-6-4-10-20-9-2-1-8-16(13)20/h3,5,7,12-13,16,21H,1-2,4,6,8-11H2/b19-12+/t13-,16+/m0/s1
InChIKeyNICFMMXVUWIJMR-LOLXLMDRSA-N
XLogP3.84
TPSA35.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.29
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyliminomethyl]-6-bromophenol?
The IUPAC name of 2-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyliminomethyl]-6-bromophenol (CID 135623708) is 2-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyliminomethyl]-6-bromophenol.
What is the SMILES notation for 2-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyliminomethyl]-6-bromophenol?
The canonical SMILES for 2-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyliminomethyl]-6-bromophenol is Oc1c(Br)cccc1/C=N/C[C@@H]1CCCN2CCCC[C@H]12.
What is the InChIKey of 2-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyliminomethyl]-6-bromophenol?
The InChIKey is NICFMMXVUWIJMR-LOLXLMDRSA-N. The full InChI is InChI=1S/C17H23BrN2O/c18-15-7-3-5-14(17(15)21)12-19-11-13-6-4-10-20-9-2-1-8-16(13)20/h3,5,7,12-13,16,21H,1-2,4,6,8-11H2/b19-12+/t13-,16+/m0/s1.
What are the key properties of 2-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyliminomethyl]-6-bromophenol?
2-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyliminomethyl]-6-bromophenol has a molecular weight of 351.29 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyliminomethyl]-6-bromophenol is sourced from PubChem (CID 135623708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).