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

C16H22BrN3O — CID 114903916

IUPAC2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-bromo-N'-hydroxybenzenecarboximidamide
SMILESN/C(=N/O)c1ccc(Br)cc1N1CCC2CCCCC2C1
InChIInChI=1S/C16H22BrN3O/c17-13-5-6-14(16(18)19-21)15(9-13)20-8-7-11-3-1-2-4-12(11)10-20/h5-6,9,11-12,21H,1-4,7-8,10H2,(H2,18,19)
InChIKeyOHQXMFWUKVQXMB-UHFFFAOYSA-N
MW352.28 g/mol
LogP3.56
Rot. Bonds2

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

2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-bromo-N'-hydroxybenzenecarboximidamide (PubChem CID 114903916) has the molecular formula C16H22BrN3O and a molecular weight of 352.28 g/mol. Its IUPAC name is 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-bromo-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-bromo-N'-hydroxybenzenecarboximidamide
PubChem CID114903916
Molecular FormulaC16H22BrN3O
Molecular Weight352.28 g/mol
Exact Mass351.09
IUPAC Name2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-bromo-N'-hydroxybenzenecarboximidamide
SMILESN/C(=N/O)c1ccc(Br)cc1N1CCC2CCCCC2C1
InChIInChI=1S/C16H22BrN3O/c17-13-5-6-14(16(18)19-21)15(9-13)20-8-7-11-3-1-2-4-12(11)10-20/h5-6,9,11-12,21H,1-4,7-8,10H2,(H2,18,19)
InChIKeyOHQXMFWUKVQXMB-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

2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N'-hydroxy-4-methylbenzenecarboximidamide
CID 76938891
4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-bromo-N'-hydroxybenzenecarboximidamide
CID 82787021
4-bromo-2-(4-cyclopropylpiperazin-1-yl)-N'-hydroxybenzenecarboximidamide
CID 114903960
4-bromo-2-(3,5-dimethylpiperidin-1-yl)-N'-hydroxybenzenecarboximidamide
CID 114903868
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-bromobenzonitrile
CID 114901484
4-bromo-2-(1,3-dihydroisoindol-2-yl)-N'-hydroxybenzenecarboximidamide
CID 114904035
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-4-bromobenzenecarboximidamide
CID 114904670
5-bromo-N'-hydroxy-2-(3-methylpiperidin-1-yl)benzenecarboximidamide
CID 114892354
2-(2-azabicyclo[2.2.1]heptan-2-yl)-4-bromo-N'-hydroxybenzenecarboximidamide
CID 114903972
4-bromo-N'-hydroxy-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzenecarboximidamide
CID 114904112
4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-bromo-3-fluorobenzenecarbothioamide
CID 107534726
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-6-bromo-N'-hydroxybenzenecarboximidamide
CID 114883329

Frequently Asked Questions

What is the IUPAC name of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-bromo-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-bromo-N'-hydroxybenzenecarboximidamide (CID 114903916) is 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-bromo-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-bromo-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-bromo-N'-hydroxybenzenecarboximidamide is N/C(=N/O)c1ccc(Br)cc1N1CCC2CCCCC2C1.
What is the InChIKey of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-bromo-N'-hydroxybenzenecarboximidamide?
The InChIKey is OHQXMFWUKVQXMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3O/c17-13-5-6-14(16(18)19-21)15(9-13)20-8-7-11-3-1-2-4-12(11)10-20/h5-6,9,11-12,21H,1-4,7-8,10H2,(H2,18,19).
What are the key properties of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-bromo-N'-hydroxybenzenecarboximidamide?
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-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 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-bromo-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 114903916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).