7-methoxy-1,3,3a,4,5,6-hexahydrobenzo[de]isoquinoline-2-carboximidamide;hydrochloride

C14H20ClN3O — CID 45262670

IUPAC7-methoxy-1,3,3a,4,5,6-hexahydrobenzo[de]isoquinoline-2-carboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)N1Cc2ccc(OC)c3c2C(CCC3)C1
InChIInChI=1S/C14H19N3O.ClH/c1-18-12-6-5-10-8-17(14(15)16)7-9-3-2-4-11(12)13(9)10;/h5-6,9H,2-4,7-8H2,1H3,(H3,15,16);1H
InChIKeyCHWALKWMSVNUIS-UHFFFAOYSA-N
MW281.79 g/mol
LogP2.25
Rot. Bonds1

About 7-methoxy-1,3,3a,4,5,6-hexahydrobenzo[de]isoquinoline-2-carboximidamide;hydrochloride

7-methoxy-1,3,3a,4,5,6-hexahydrobenzo[de]isoquinoline-2-carboximidamide;hydrochloride (PubChem CID 45262670) has the molecular formula C14H20ClN3O and a molecular weight of 281.79 g/mol. Its IUPAC name is 7-methoxy-1,3,3a,4,5,6-hexahydrobenzo[de]isoquinoline-2-carboximidamide;hydrochloride.

Molecular Properties

Compound Name7-methoxy-1,3,3a,4,5,6-hexahydrobenzo[de]isoquinoline-2-carboximidamide;hydrochloride
PubChem CID45262670
Molecular FormulaC14H20ClN3O
Molecular Weight281.79 g/mol
Exact Mass281.13
IUPAC Name7-methoxy-1,3,3a,4,5,6-hexahydrobenzo[de]isoquinoline-2-carboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)N1Cc2ccc(OC)c3c2C(CCC3)C1
InChIInChI=1S/C14H19N3O.ClH/c1-18-12-6-5-10-8-17(14(15)16)7-9-3-2-4-11(12)13(9)10;/h5-6,9H,2-4,7-8H2,1H3,(H3,15,16);1H
InChIKeyCHWALKWMSVNUIS-UHFFFAOYSA-N
XLogP2.25
TPSA62.34 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.79
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-1,3,3a,4,5,6-hexahydrobenzo[de]isoquinoline-2-carboximidamide;hydrochloride?
The IUPAC name of 7-methoxy-1,3,3a,4,5,6-hexahydrobenzo[de]isoquinoline-2-carboximidamide;hydrochloride (CID 45262670) is 7-methoxy-1,3,3a,4,5,6-hexahydrobenzo[de]isoquinoline-2-carboximidamide;hydrochloride.
What is the SMILES notation for 7-methoxy-1,3,3a,4,5,6-hexahydrobenzo[de]isoquinoline-2-carboximidamide;hydrochloride?
The canonical SMILES for 7-methoxy-1,3,3a,4,5,6-hexahydrobenzo[de]isoquinoline-2-carboximidamide;hydrochloride is Cl.[H]/N=C(\N)N1Cc2ccc(OC)c3c2C(CCC3)C1.
What is the InChIKey of 7-methoxy-1,3,3a,4,5,6-hexahydrobenzo[de]isoquinoline-2-carboximidamide;hydrochloride?
The InChIKey is CHWALKWMSVNUIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O.ClH/c1-18-12-6-5-10-8-17(14(15)16)7-9-3-2-4-11(12)13(9)10;/h5-6,9H,2-4,7-8H2,1H3,(H3,15,16);1H.
What are the key properties of 7-methoxy-1,3,3a,4,5,6-hexahydrobenzo[de]isoquinoline-2-carboximidamide;hydrochloride?
7-methoxy-1,3,3a,4,5,6-hexahydrobenzo[de]isoquinoline-2-carboximidamide;hydrochloride has a molecular weight of 281.79 g/mol, XLogP of 2.25, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-1,3,3a,4,5,6-hexahydrobenzo[de]isoquinoline-2-carboximidamide;hydrochloride is sourced from PubChem (CID 45262670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).