1-tert-butyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide

C13H22IN3O — CID 110912175

IUPAC1-tert-butyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
SMILESCOc1cccc(C/N=C(\N)NC(C)(C)C)c1.I
InChIInChI=1S/C13H21N3O.HI/c1-13(2,3)16-12(14)15-9-10-6-5-7-11(8-10)17-4;/h5-8H,9H2,1-4H3,(H3,14,15,16);1H
InChIKeyINNSSGSLGKUQMM-UHFFFAOYSA-N
MW363.24 g/mol
LogP2.52
Rot. Bonds3

About 1-tert-butyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide

1-tert-butyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 110912175) has the molecular formula C13H22IN3O and a molecular weight of 363.24 g/mol. Its IUPAC name is 1-tert-butyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-tert-butyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID110912175
Molecular FormulaC13H22IN3O
Molecular Weight363.24 g/mol
Exact Mass363.08
IUPAC Name1-tert-butyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
SMILESCOc1cccc(C/N=C(\N)NC(C)(C)C)c1.I
InChIInChI=1S/C13H21N3O.HI/c1-13(2,3)16-12(14)15-9-10-6-5-7-11(8-10)17-4;/h5-8H,9H2,1-4H3,(H3,14,15,16);1H
InChIKeyINNSSGSLGKUQMM-UHFFFAOYSA-N
XLogP2.52
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.24
LogP ≤ 52.52
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

1-tert-butyl-2-[(3-ethoxyphenyl)methyl]guanidine
CID 62362866
1-tert-butyl-2-[(3-chlorophenyl)methyl]guanidine
CID 62531902
1-tert-butyl-2-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]guanidine
CID 111097371
1-tert-butyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111813379
1-tert-butyl-2-[(4-methoxy-3-methylphenyl)methyl]guanidine;hydroiodide
CID 111095711
1-tert-butyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 62363272
1-(3-methoxyphenyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111048024
1-tert-butyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine
CID 111052042
N-[3-[[[amino-(tert-butylamino)methylidene]amino]methyl]phenyl]acetamide
CID 111044874
2-[[3-(methoxymethyl)phenyl]methyl]-1-(3-methoxyphenyl)guanidine
CID 111053993
2-[[3-[[[amino-(4-methoxyanilino)methylidene]amino]methyl]phenyl]methyl]-1-(4-methoxyphenyl)guanidine
CID 110062228
1-tert-butyl-2-[(4-ethoxy-3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111049569

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-tert-butyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide (CID 110912175) is 1-tert-butyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-tert-butyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-tert-butyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide is COc1cccc(C/N=C(\N)NC(C)(C)C)c1.I.
What is the InChIKey of 1-tert-butyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is INNSSGSLGKUQMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O.HI/c1-13(2,3)16-12(14)15-9-10-6-5-7-11(8-10)17-4;/h5-8H,9H2,1-4H3,(H3,14,15,16);1H.
What are the key properties of 1-tert-butyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide?
1-tert-butyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 363.24 g/mol, XLogP of 2.52, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 110912175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).