1-tert-butyl-2-[(4-methylphenyl)methyl]guanidine;hydroiodide

C13H22IN3 — CID 110912100

IUPAC1-tert-butyl-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
SMILESCc1ccc(C/N=C(\N)NC(C)(C)C)cc1.I
InChIInChI=1S/C13H21N3.HI/c1-10-5-7-11(8-6-10)9-15-12(14)16-13(2,3)4;/h5-8H,9H2,1-4H3,(H3,14,15,16);1H
InChIKeyPZMRCYNOKNLOCT-UHFFFAOYSA-N
MW347.24 g/mol
LogP2.82
Rot. Bonds2

About 1-tert-butyl-2-[(4-methylphenyl)methyl]guanidine;hydroiodide

1-tert-butyl-2-[(4-methylphenyl)methyl]guanidine;hydroiodide (PubChem CID 110912100) has the molecular formula C13H22IN3 and a molecular weight of 347.24 g/mol. Its IUPAC name is 1-tert-butyl-2-[(4-methylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-tert-butyl-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
PubChem CID110912100
Molecular FormulaC13H22IN3
Molecular Weight347.24 g/mol
Exact Mass347.09
IUPAC Name1-tert-butyl-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
SMILESCc1ccc(C/N=C(\N)NC(C)(C)C)cc1.I
InChIInChI=1S/C13H21N3.HI/c1-10-5-7-11(8-6-10)9-15-12(14)16-13(2,3)4;/h5-8H,9H2,1-4H3,(H3,14,15,16);1H
InChIKeyPZMRCYNOKNLOCT-UHFFFAOYSA-N
XLogP2.82
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.24
LogP ≤ 52.82
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-tert-butyl-2-[[4-[(dimethylamino)methyl]phenyl]methyl]guanidine
CID 111034041
1-tert-butyl-2-[(4-nitrophenyl)methyl]guanidine
CID 62363744
1-tert-butyl-2-[(4-methoxy-3-methylphenyl)methyl]guanidine;hydroiodide
CID 111095711
1-tert-butyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111046400
1-tert-butyl-2-[[4-(phenoxymethyl)phenyl]methyl]guanidine
CID 111054263
1-(N'-methylcarbamimidoyl)-2-[(4-methylphenyl)methyl]guanidine;hydrochloride
CID 162304757
1-tert-butyl-2-[(3-chlorophenyl)methyl]guanidine
CID 62531902
1-tert-butyl-2-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]guanidine;hydroiodide
CID 111074122
1-tert-butyl-2-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111066714
1-tert-butyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 110912175
1-tert-butyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine
CID 111052042
1-(3,4-dimethylphenyl)-2-[(4-methylphenyl)methyl]guanidine
CID 111025971

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-[(4-methylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-tert-butyl-2-[(4-methylphenyl)methyl]guanidine;hydroiodide (CID 110912100) is 1-tert-butyl-2-[(4-methylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-tert-butyl-2-[(4-methylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-tert-butyl-2-[(4-methylphenyl)methyl]guanidine;hydroiodide is Cc1ccc(C/N=C(\N)NC(C)(C)C)cc1.I.
What is the InChIKey of 1-tert-butyl-2-[(4-methylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is PZMRCYNOKNLOCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3.HI/c1-10-5-7-11(8-6-10)9-15-12(14)16-13(2,3)4;/h5-8H,9H2,1-4H3,(H3,14,15,16);1H.
What are the key properties of 1-tert-butyl-2-[(4-methylphenyl)methyl]guanidine;hydroiodide?
1-tert-butyl-2-[(4-methylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 347.24 g/mol, XLogP of 2.82, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-[(4-methylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 110912100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).