4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-bromo-N'-hydroxybenzenecarboximidamide

C16H22BrN3O — CID 82787021

IUPAC4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-bromo-N'-hydroxybenzenecarboximidamide
SMILESN/C(=N/O)c1ccc(N2CCC3CCCCC3C2)c(Br)c1
InChIInChI=1S/C16H22BrN3O/c17-14-9-12(16(18)19-21)5-6-15(14)20-8-7-11-3-1-2-4-13(11)10-20/h5-6,9,11,13,21H,1-4,7-8,10H2,(H2,18,19)
InChIKeyHVWCKQAKPNRQQG-UHFFFAOYSA-N
MW352.28 g/mol
LogP3.56
Rot. Bonds2

About 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-bromo-N'-hydroxybenzenecarboximidamide

4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-bromo-N'-hydroxybenzenecarboximidamide (PubChem CID 82787021) has the molecular formula C16H22BrN3O and a molecular weight of 352.28 g/mol. Its IUPAC name is 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-bromo-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-bromo-N'-hydroxybenzenecarboximidamide
PubChem CID82787021
Molecular FormulaC16H22BrN3O
Molecular Weight352.28 g/mol
Exact Mass351.09
IUPAC Name4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-bromo-N'-hydroxybenzenecarboximidamide
SMILESN/C(=N/O)c1ccc(N2CCC3CCCCC3C2)c(Br)c1
InChIInChI=1S/C16H22BrN3O/c17-14-9-12(16(18)19-21)5-6-15(14)20-8-7-11-3-1-2-4-13(11)10-20/h5-6,9,11,13,21H,1-4,7-8,10H2,(H2,18,19)
InChIKeyHVWCKQAKPNRQQG-UHFFFAOYSA-N
XLogP3.56
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.28
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-bromophenyl]ethanone
CID 63532498
4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-bromo-N'-hydroxybenzenecarboximidamide
CID 82799287
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-bromo-N'-hydroxybenzenecarboximidamide
CID 114903916
3-bromo-4-(3-ethylpiperidin-1-yl)-N'-hydroxybenzenecarboximidamide
CID 82799177
3-bromo-4-[3-(dimethylamino)piperidin-1-yl]-N'-hydroxybenzenecarboximidamide
CID 82799919
3-bromo-4-[4-(dimethylamino)piperidin-1-yl]-N'-hydroxybenzenecarboximidamide
CID 82799389
3-bromo-4-(4-ethylpiperidin-1-yl)-N'-hydroxybenzenecarboximidamide
CID 82799600
3-bromo-4-(2,6-dimethylmorpholin-4-yl)-N'-hydroxybenzenecarboximidamide
CID 82799275
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N'-hydroxy-4-methylbenzenecarboximidamide
CID 76938891
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-6-bromo-N'-hydroxybenzenecarboximidamide
CID 114883329
3-bromo-N'-hydroxy-4-(4-hydroxy-4-methylazepan-1-yl)benzenecarboximidamide
CID 107404742
3-bromo-N'-hydroxy-4-(2,2,6-trimethylmorpholin-4-yl)benzenecarboximidamide
CID 82798646

Frequently Asked Questions

What is the IUPAC name of 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-bromo-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-bromo-N'-hydroxybenzenecarboximidamide (CID 82787021) is 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-bromo-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-bromo-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-bromo-N'-hydroxybenzenecarboximidamide is N/C(=N/O)c1ccc(N2CCC3CCCCC3C2)c(Br)c1.
What is the InChIKey of 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-bromo-N'-hydroxybenzenecarboximidamide?
The InChIKey is HVWCKQAKPNRQQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3O/c17-14-9-12(16(18)19-21)5-6-15(14)20-8-7-11-3-1-2-4-13(11)10-20/h5-6,9,11,13,21H,1-4,7-8,10H2,(H2,18,19).
What are the key properties of 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-bromo-N'-hydroxybenzenecarboximidamide?
4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-bromo-N'-hydroxybenzenecarboximidamide has a molecular weight of 352.28 g/mol, XLogP of 3.56, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-bromo-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 82787021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).