1-tert-butyl-2-(isoquinolin-1-ylmethyl)guanidine;hydroiodide

C15H21IN4 — CID 119117968

IUPAC1-tert-butyl-2-(isoquinolin-1-ylmethyl)guanidine;hydroiodide
SMILESCC(C)(C)N/C(N)=N/Cc1nccc2ccccc12.I
InChIInChI=1S/C15H20N4.HI/c1-15(2,3)19-14(16)18-10-13-12-7-5-4-6-11(12)8-9-17-13;/h4-9H,10H2,1-3H3,(H3,16,18,19);1H
InChIKeyAMDZZOHQQRZGFZ-UHFFFAOYSA-N
MW384.27 g/mol
LogP3.06
Rot. Bonds2

About 1-tert-butyl-2-(isoquinolin-1-ylmethyl)guanidine;hydroiodide

1-tert-butyl-2-(isoquinolin-1-ylmethyl)guanidine;hydroiodide (PubChem CID 119117968) has the molecular formula C15H21IN4 and a molecular weight of 384.27 g/mol. Its IUPAC name is 1-tert-butyl-2-(isoquinolin-1-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-tert-butyl-2-(isoquinolin-1-ylmethyl)guanidine;hydroiodide
PubChem CID119117968
Molecular FormulaC15H21IN4
Molecular Weight384.27 g/mol
Exact Mass384.08
IUPAC Name1-tert-butyl-2-(isoquinolin-1-ylmethyl)guanidine;hydroiodide
SMILESCC(C)(C)N/C(N)=N/Cc1nccc2ccccc12.I
InChIInChI=1S/C15H20N4.HI/c1-15(2,3)19-14(16)18-10-13-12-7-5-4-6-11(12)8-9-17-13;/h4-9H,10H2,1-3H3,(H3,16,18,19);1H
InChIKeyAMDZZOHQQRZGFZ-UHFFFAOYSA-N
XLogP3.06
TPSA63.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.27
LogP ≤ 53.06
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-(isoquinolin-1-ylmethyl)-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111039294
2-(isoquinolin-1-ylmethyl)-1-(2-pyridin-2-ylethyl)guanidine
CID 111039336
2-(isoquinolin-1-ylmethyl)-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide
CID 111720826
1-(3-chloro-4-methoxyphenyl)-2-(isoquinolin-1-ylmethyl)guanidine
CID 111039356
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(isoquinolin-1-ylmethyl)guanidine;hydroiodide
CID 111039322
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(isoquinolin-1-ylmethyl)guanidine;hydroiodide
CID 111039359
1-tert-butyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]guanidine
CID 122099170
2-(1-benzothiophen-3-ylmethyl)-1-tert-butylguanidine;hydroiodide
CID 119118932
N-tert-butyl-2-[[N-(isoquinolin-1-ylmethyl)-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111383294
1-tert-butyl-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 111038265
1-tert-butyl-2-[[6-(trifluoromethyl)-2-pyridinyl]methyl]guanidine
CID 122097137
N-tert-butylisoquinoline-1-carboxamide
CID 62046176

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-(isoquinolin-1-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-tert-butyl-2-(isoquinolin-1-ylmethyl)guanidine;hydroiodide (CID 119117968) is 1-tert-butyl-2-(isoquinolin-1-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-tert-butyl-2-(isoquinolin-1-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-tert-butyl-2-(isoquinolin-1-ylmethyl)guanidine;hydroiodide is CC(C)(C)N/C(N)=N/Cc1nccc2ccccc12.I.
What is the InChIKey of 1-tert-butyl-2-(isoquinolin-1-ylmethyl)guanidine;hydroiodide?
The InChIKey is AMDZZOHQQRZGFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4.HI/c1-15(2,3)19-14(16)18-10-13-12-7-5-4-6-11(12)8-9-17-13;/h4-9H,10H2,1-3H3,(H3,16,18,19);1H.
What are the key properties of 1-tert-butyl-2-(isoquinolin-1-ylmethyl)guanidine;hydroiodide?
1-tert-butyl-2-(isoquinolin-1-ylmethyl)guanidine;hydroiodide has a molecular weight of 384.27 g/mol, XLogP of 3.06, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-(isoquinolin-1-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 119117968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).