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

C13H18ClN3 — CID 45262877

IUPAC1,3,3a,4,5,6-hexahydrobenzo[de]isoquinoline-2-carboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)N1Cc2cccc3c2C(CCC3)C1
InChIInChI=1S/C13H17N3.ClH/c14-13(15)16-7-10-5-1-3-9-4-2-6-11(8-16)12(9)10;/h1,3,5,11H,2,4,6-8H2,(H3,14,15);1H
InChIKeyNPXLVCFRBZQYBM-UHFFFAOYSA-N
MW251.76 g/mol
LogP2.24
Rot. Bonds

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

1,3,3a,4,5,6-hexahydrobenzo[de]isoquinoline-2-carboximidamide;hydrochloride (PubChem CID 45262877) has the molecular formula C13H18ClN3 and a molecular weight of 251.76 g/mol. Its IUPAC name is 1,3,3a,4,5,6-hexahydrobenzo[de]isoquinoline-2-carboximidamide;hydrochloride.

Molecular Properties

Compound Name1,3,3a,4,5,6-hexahydrobenzo[de]isoquinoline-2-carboximidamide;hydrochloride
PubChem CID45262877
Molecular FormulaC13H18ClN3
Molecular Weight251.76 g/mol
Exact Mass251.12
IUPAC Name1,3,3a,4,5,6-hexahydrobenzo[de]isoquinoline-2-carboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)N1Cc2cccc3c2C(CCC3)C1
InChIInChI=1S/C13H17N3.ClH/c14-13(15)16-7-10-5-1-3-9-4-2-6-11(8-16)12(9)10;/h1,3,5,11H,2,4,6-8H2,(H3,14,15);1H
InChIKeyNPXLVCFRBZQYBM-UHFFFAOYSA-N
XLogP2.24
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.76
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1,3,3a,4,5,6-hexahydrobenzo[de]isoquinoline-2-carboximidamide;hydrochloride with MolForge

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Related Compounds

Debrisoquine
CID 2966
N'-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 23279222
2(1H)-Isoquinolinecarboximidamide, 3,4-dihydro-, hydrobromide (1:1)
CID 14329
N,N-dibutyl-5,6,7,8-tetrahydronaphthalene-1-carboximidamide;hydrochloride
CID 44522821
2(1H)-Isoquinolinecarboxamidine, 3,4-dihydro-5-phenyl-, hydrochloride
CID 32405
1-Piperazinecarboxamidine, 4-(1-naphthylmethyl)-
CID 3067594
1,2,3,4-Tetrahydroisoquinoline-2-carboximidamide hydroiodide
CID 16261658
4-Naphthalen-2-ylmethyl-piperazine-1-carboxamidine
CID 44265479
N'-methyl-1,3,3a,4,5,6-hexahydrobenzo[de]isoquinoline-2-carboximidamide
CID 44375721
N,N'-dimethyl-1,3-dihydrobenzo[de]isoquinoline-2-carboximidamide
CID 44375731
N,N'-dimethyl-1,3,3a,4,5,6-hexahydrobenzo[de]isoquinoline-2-carboximidamide
CID 44375732
N'-cyano-1,3,3a,4,5,6-hexahydrobenzo[de]isoquinoline-2-carboximidamide
CID 44375746

Frequently Asked Questions

What is the IUPAC name of 1,3,3a,4,5,6-hexahydrobenzo[de]isoquinoline-2-carboximidamide;hydrochloride?
The IUPAC name of 1,3,3a,4,5,6-hexahydrobenzo[de]isoquinoline-2-carboximidamide;hydrochloride (CID 45262877) is 1,3,3a,4,5,6-hexahydrobenzo[de]isoquinoline-2-carboximidamide;hydrochloride.
What is the SMILES notation for 1,3,3a,4,5,6-hexahydrobenzo[de]isoquinoline-2-carboximidamide;hydrochloride?
The canonical SMILES for 1,3,3a,4,5,6-hexahydrobenzo[de]isoquinoline-2-carboximidamide;hydrochloride is Cl.[H]/N=C(\N)N1Cc2cccc3c2C(CCC3)C1.
What is the InChIKey of 1,3,3a,4,5,6-hexahydrobenzo[de]isoquinoline-2-carboximidamide;hydrochloride?
The InChIKey is NPXLVCFRBZQYBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3.ClH/c14-13(15)16-7-10-5-1-3-9-4-2-6-11(8-16)12(9)10;/h1,3,5,11H,2,4,6-8H2,(H3,14,15);1H.
What are the key properties of 1,3,3a,4,5,6-hexahydrobenzo[de]isoquinoline-2-carboximidamide;hydrochloride?
1,3,3a,4,5,6-hexahydrobenzo[de]isoquinoline-2-carboximidamide;hydrochloride has a molecular weight of 251.76 g/mol, XLogP of 2.24, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3a,4,5,6-hexahydrobenzo[de]isoquinoline-2-carboximidamide;hydrochloride is sourced from PubChem (CID 45262877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).