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

C17H25N3O — CID 76938891

IUPAC2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N'-hydroxy-4-methylbenzenecarboximidamide
SMILESCc1ccc(C(N)=NO)c(N2CCC3CCCCC3C2)c1
InChIInChI=1S/C17H25N3O/c1-12-6-7-15(17(18)19-21)16(10-12)20-9-8-13-4-2-3-5-14(13)11-20/h6-7,10,13-14,21H,2-5,8-9,11H2,1H3,(H2,18,19)
InChIKeyMKBTYHPSBBRGJF-UHFFFAOYSA-N
MW287.41 g/mol
LogP3.11
Rot. Bonds2

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

2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N'-hydroxy-4-methylbenzenecarboximidamide (PubChem CID 76938891) has the molecular formula C17H25N3O and a molecular weight of 287.41 g/mol. Its IUPAC name is 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N'-hydroxy-4-methylbenzenecarboximidamide.

Molecular Properties

Compound Name2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N'-hydroxy-4-methylbenzenecarboximidamide
PubChem CID76938891
Molecular FormulaC17H25N3O
Molecular Weight287.41 g/mol
Exact Mass287.20
IUPAC Name2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N'-hydroxy-4-methylbenzenecarboximidamide
SMILESCc1ccc(C(N)=NO)c(N2CCC3CCCCC3C2)c1
InChIInChI=1S/C17H25N3O/c1-12-6-7-15(17(18)19-21)16(10-12)20-9-8-13-4-2-3-5-14(13)11-20/h6-7,10,13-14,21H,2-5,8-9,11H2,1H3,(H2,18,19)
InChIKeyMKBTYHPSBBRGJF-UHFFFAOYSA-N
XLogP3.11
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 53.11
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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Frequently Asked Questions

What is the IUPAC name of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N'-hydroxy-4-methylbenzenecarboximidamide?
The IUPAC name of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N'-hydroxy-4-methylbenzenecarboximidamide (CID 76938891) is 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N'-hydroxy-4-methylbenzenecarboximidamide.
What is the SMILES notation for 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N'-hydroxy-4-methylbenzenecarboximidamide?
The canonical SMILES for 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N'-hydroxy-4-methylbenzenecarboximidamide is Cc1ccc(C(N)=NO)c(N2CCC3CCCCC3C2)c1.
What is the InChIKey of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N'-hydroxy-4-methylbenzenecarboximidamide?
The InChIKey is MKBTYHPSBBRGJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O/c1-12-6-7-15(17(18)19-21)16(10-12)20-9-8-13-4-2-3-5-14(13)11-20/h6-7,10,13-14,21H,2-5,8-9,11H2,1H3,(H2,18,19).
What are the key properties of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N'-hydroxy-4-methylbenzenecarboximidamide?
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N'-hydroxy-4-methylbenzenecarboximidamide has a molecular weight of 287.41 g/mol, XLogP of 3.11, 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)-N'-hydroxy-4-methylbenzenecarboximidamide is sourced from PubChem (CID 76938891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).