2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]guanidine;hydroiodide

C12H19IN4 — CID 110914892

IUPAC2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]guanidine;hydroiodide
SMILESI.NC(N)=NCCN1CCc2ccccc2C1
InChIInChI=1S/C12H18N4.HI/c13-12(14)15-6-8-16-7-5-10-3-1-2-4-11(10)9-16;/h1-4H,5-9H2,(H4,13,14,15);1H
InChIKeyAGWRZSDPPCZKMP-UHFFFAOYSA-N
MW346.22 g/mol
LogP0.94
Rot. Bonds3

About 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]guanidine;hydroiodide

2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]guanidine;hydroiodide (PubChem CID 110914892) has the molecular formula C12H19IN4 and a molecular weight of 346.22 g/mol. Its IUPAC name is 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]guanidine;hydroiodide
PubChem CID110914892
Molecular FormulaC12H19IN4
Molecular Weight346.22 g/mol
Exact Mass346.07
IUPAC Name2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]guanidine;hydroiodide
SMILESI.NC(N)=NCCN1CCc2ccccc2C1
InChIInChI=1S/C12H18N4.HI/c13-12(14)15-6-8-16-7-5-10-3-1-2-4-11(10)9-16;/h1-4H,5-9H2,(H4,13,14,15);1H
InChIKeyAGWRZSDPPCZKMP-UHFFFAOYSA-N
XLogP0.94
TPSA67.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.22
LogP ≤ 50.94
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[2-(5,7,12,13-tetrahydrobenzo[d][2]benzazonin-6-yl)ethyl]guanidine
CID 4686823
N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]morpholine-4-carboximidamide;hydroiodide
CID 111055482
2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1,1-diethylguanidine;hydroiodide
CID 111057597
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-prop-2-enylguanidine
CID 137156939
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-(3-ethylphenyl)guanidine;hydroiodide
CID 111055512
3-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide
CID 583481
2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-hexylguanidine;hydroiodide
CID 111057599
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-(3-ethoxypropyl)guanidine;hydroiodide
CID 111055502
2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3,4-dihydro-1H-isoquinoline;dihydrobromide
CID 131883166
2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-hexylguanidine
CID 111057600
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide
CID 110939681
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-ethyl-3-propan-2-ylguanidine
CID 111123883

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]guanidine;hydroiodide (CID 110914892) is 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]guanidine;hydroiodide is I.NC(N)=NCCN1CCc2ccccc2C1.
What is the InChIKey of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]guanidine;hydroiodide?
The InChIKey is AGWRZSDPPCZKMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4.HI/c13-12(14)15-6-8-16-7-5-10-3-1-2-4-11(10)9-16;/h1-4H,5-9H2,(H4,13,14,15);1H.
What are the key properties of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]guanidine;hydroiodide?
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]guanidine;hydroiodide has a molecular weight of 346.22 g/mol, XLogP of 0.94, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 110914892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).