1,3-dihydrobenzo[de]isoquinoline-2-carboximidamide;hydrochloride

C13H14ClN3 — CID 45265346

IUPAC1,3-dihydrobenzo[de]isoquinoline-2-carboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)N1Cc2cccc3cccc(c23)C1
InChIInChI=1S/C13H13N3.ClH/c14-13(15)16-7-10-5-1-3-9-4-2-6-11(8-16)12(9)10;/h1-6H,7-8H2,(H3,14,15);1H
InChIKeyUTODTSPUHRJXET-UHFFFAOYSA-N
MW247.73 g/mol
LogP2.47
Rot. Bonds

About 1,3-dihydrobenzo[de]isoquinoline-2-carboximidamide;hydrochloride

1,3-dihydrobenzo[de]isoquinoline-2-carboximidamide;hydrochloride (PubChem CID 45265346) has the molecular formula C13H14ClN3 and a molecular weight of 247.73 g/mol. Its IUPAC name is 1,3-dihydrobenzo[de]isoquinoline-2-carboximidamide;hydrochloride.

Molecular Properties

Compound Name1,3-dihydrobenzo[de]isoquinoline-2-carboximidamide;hydrochloride
PubChem CID45265346
Molecular FormulaC13H14ClN3
Molecular Weight247.73 g/mol
Exact Mass247.09
IUPAC Name1,3-dihydrobenzo[de]isoquinoline-2-carboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)N1Cc2cccc3cccc(c23)C1
InChIInChI=1S/C13H13N3.ClH/c14-13(15)16-7-10-5-1-3-9-4-2-6-11(8-16)12(9)10;/h1-6H,7-8H2,(H3,14,15);1H
InChIKeyUTODTSPUHRJXET-UHFFFAOYSA-N
XLogP2.47
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.73
LogP ≤ 52.47
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'}

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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
2,3-Dihydro-1h-benzo[de]isoquinoline
CID 208526
2(1H)-Isoquinolinecarboxamidine, 3,4-dihydro-5-phenyl-, hydrochloride
CID 32405
1H-Benz(de)isoquinoline, 2,3-dihydro-, hydrochloride
CID 208525
1-Piperazinecarboxamidine, 4-(1-naphthylmethyl)-
CID 3067594
1,2,3,4-Tetrahydroisoquinoline-2-carboximidamide hydroiodide
CID 16261658
1H,2H,3H,4H-benzo(h)isoquinoline hydrochloride
CID 137964046
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

Frequently Asked Questions

What is the IUPAC name of 1,3-dihydrobenzo[de]isoquinoline-2-carboximidamide;hydrochloride?
The IUPAC name of 1,3-dihydrobenzo[de]isoquinoline-2-carboximidamide;hydrochloride (CID 45265346) is 1,3-dihydrobenzo[de]isoquinoline-2-carboximidamide;hydrochloride.
What is the SMILES notation for 1,3-dihydrobenzo[de]isoquinoline-2-carboximidamide;hydrochloride?
The canonical SMILES for 1,3-dihydrobenzo[de]isoquinoline-2-carboximidamide;hydrochloride is Cl.[H]/N=C(\N)N1Cc2cccc3cccc(c23)C1.
What is the InChIKey of 1,3-dihydrobenzo[de]isoquinoline-2-carboximidamide;hydrochloride?
The InChIKey is UTODTSPUHRJXET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3.ClH/c14-13(15)16-7-10-5-1-3-9-4-2-6-11(8-16)12(9)10;/h1-6H,7-8H2,(H3,14,15);1H.
What are the key properties of 1,3-dihydrobenzo[de]isoquinoline-2-carboximidamide;hydrochloride?
1,3-dihydrobenzo[de]isoquinoline-2-carboximidamide;hydrochloride has a molecular weight of 247.73 g/mol, XLogP of 2.47, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihydrobenzo[de]isoquinoline-2-carboximidamide;hydrochloride is sourced from PubChem (CID 45265346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).