4-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyliminomethyl]phenol

C17H24N2O — CID 135869196

IUPAC4-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyliminomethyl]phenol
SMILESOc1ccc(/C=N/C[C@H]2CCCN3CCCC[C@@H]23)cc1
InChIInChI=1S/C17H24N2O/c20-16-8-6-14(7-9-16)12-18-13-15-4-3-11-19-10-2-1-5-17(15)19/h6-9,12,15,17,20H,1-5,10-11,13H2/b18-12+/t15-,17+/m1/s1
InChIKeyCQQPHVVCNFQDKX-YYXRTCSZSA-N
MW272.39 g/mol
LogP3.08
Rot. Bonds3

About 4-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyliminomethyl]phenol

4-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyliminomethyl]phenol (PubChem CID 135869196) has the molecular formula C17H24N2O and a molecular weight of 272.39 g/mol. Its IUPAC name is 4-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyliminomethyl]phenol.

Molecular Properties

Compound Name4-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyliminomethyl]phenol
PubChem CID135869196
Molecular FormulaC17H24N2O
Molecular Weight272.39 g/mol
Exact Mass272.19
IUPAC Name4-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyliminomethyl]phenol
SMILESOc1ccc(/C=N/C[C@H]2CCCN3CCCC[C@@H]23)cc1
InChIInChI=1S/C17H24N2O/c20-16-8-6-14(7-9-16)12-18-13-15-4-3-11-19-10-2-1-5-17(15)19/h6-9,12,15,17,20H,1-5,10-11,13H2/b18-12+/t15-,17+/m1/s1
InChIKeyCQQPHVVCNFQDKX-YYXRTCSZSA-N
XLogP3.08
TPSA35.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyliminomethyl]-6-bromophenol
CID 135623708
3-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyliminomethyl)-N,4-dihydroxybenzeneamine oxide
CID 135801501
[(1S)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 6430133
(1S,9aS)-1-(azidomethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine
CID 11896968
[(8S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]methanol
CID 11019091
[(2S)-2-(azetidin-1-yl)cyclohexyl]methanol
CID 58117124
(1S,9aR)-1-(2,2-diphenylethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine
CID 53304968
1-ethyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine
CID 20980731
[2-(azepan-1-yl)cyclopentyl]methanol
CID 106364698
2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethanamine;dihydrochloride
CID 50944349
(8R,8aR)-8-prop-2-enyl-1,2,3,5,6,7,8,8a-octahydroindolizine
CID 76850671
[(9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methanamine;hydrochloride
CID 119056746

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyliminomethyl]phenol?
The IUPAC name of 4-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyliminomethyl]phenol (CID 135869196) is 4-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyliminomethyl]phenol.
What is the SMILES notation for 4-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyliminomethyl]phenol?
The canonical SMILES for 4-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyliminomethyl]phenol is Oc1ccc(/C=N/C[C@H]2CCCN3CCCC[C@@H]23)cc1.
What is the InChIKey of 4-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyliminomethyl]phenol?
The InChIKey is CQQPHVVCNFQDKX-YYXRTCSZSA-N. The full InChI is InChI=1S/C17H24N2O/c20-16-8-6-14(7-9-16)12-18-13-15-4-3-11-19-10-2-1-5-17(15)19/h6-9,12,15,17,20H,1-5,10-11,13H2/b18-12+/t15-,17+/m1/s1.
What are the key properties of 4-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyliminomethyl]phenol?
4-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyliminomethyl]phenol has a molecular weight of 272.39 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyliminomethyl]phenol is sourced from PubChem (CID 135869196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).