1-(cyclobutylmethyl)-2-[2-methyl-2-(2-methylphenyl)propyl]guanidine;hydroiodide

C17H28IN3 — CID 111087991

IUPAC1-(cyclobutylmethyl)-2-[2-methyl-2-(2-methylphenyl)propyl]guanidine;hydroiodide
SMILESCc1ccccc1C(C)(C)C/N=C(\N)NCC1CCC1.I
InChIInChI=1S/C17H27N3.HI/c1-13-7-4-5-10-15(13)17(2,3)12-20-16(18)19-11-14-8-6-9-14;/h4-5,7,10,14H,6,8-9,11-12H2,1-3H3,(H3,18,19,20);1H
InChIKeyKYRJKEYXYSGCIM-UHFFFAOYSA-N
MW401.34 g/mol
LogP3.60
Rot. Bonds5

About 1-(cyclobutylmethyl)-2-[2-methyl-2-(2-methylphenyl)propyl]guanidine;hydroiodide

1-(cyclobutylmethyl)-2-[2-methyl-2-(2-methylphenyl)propyl]guanidine;hydroiodide (PubChem CID 111087991) has the molecular formula C17H28IN3 and a molecular weight of 401.34 g/mol. Its IUPAC name is 1-(cyclobutylmethyl)-2-[2-methyl-2-(2-methylphenyl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(cyclobutylmethyl)-2-[2-methyl-2-(2-methylphenyl)propyl]guanidine;hydroiodide
PubChem CID111087991
Molecular FormulaC17H28IN3
Molecular Weight401.34 g/mol
Exact Mass401.13
IUPAC Name1-(cyclobutylmethyl)-2-[2-methyl-2-(2-methylphenyl)propyl]guanidine;hydroiodide
SMILESCc1ccccc1C(C)(C)C/N=C(\N)NCC1CCC1.I
InChIInChI=1S/C17H27N3.HI/c1-13-7-4-5-10-15(13)17(2,3)12-20-16(18)19-11-14-8-6-9-14;/h4-5,7,10,14H,6,8-9,11-12H2,1-3H3,(H3,18,19,20);1H
InChIKeyKYRJKEYXYSGCIM-UHFFFAOYSA-N
XLogP3.60
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.34
LogP ≤ 53.60
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-(cyclobutylmethyl)-2-[2-(3-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide
CID 111816383
1-(cyclobutylmethyl)-2-[2-(4-methoxyphenyl)-2-methylpropyl]guanidine
CID 111089709
2-[2-methyl-2-(2-methylphenyl)propyl]-1-(2-methylpropyl)guanidine
CID 111087970
1-(cyclobutylmethyl)-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 111823895
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-methyl-2-(2-methylphenyl)propyl]guanidine;hydroiodide
CID 111087975
1-(cyclobutylmethyl)-2-(naphthalen-2-ylmethyl)guanidine;hydroiodide
CID 111051695
1-(cyclobutylmethyl)-2-[[2-(ethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111054224
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-(2-methyl-2-phenylpropyl)guanidine;hydroiodide
CID 111062879
1-(cyclobutylmethyl)-2-[(4-methylthiophen-3-yl)methyl]guanidine
CID 120602771
1-(cyclobutylmethyl)-2-[[2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111799829
1-(cyclobutylmethyl)-2-[(4-phenylmethoxyphenyl)methyl]guanidine;hydroiodide
CID 111047621
1-(cyclobutylmethyl)-2-[2-(N-methylanilino)propyl]guanidine;hydroiodide
CID 111056450

Frequently Asked Questions

What is the IUPAC name of 1-(cyclobutylmethyl)-2-[2-methyl-2-(2-methylphenyl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-(cyclobutylmethyl)-2-[2-methyl-2-(2-methylphenyl)propyl]guanidine;hydroiodide (CID 111087991) is 1-(cyclobutylmethyl)-2-[2-methyl-2-(2-methylphenyl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(cyclobutylmethyl)-2-[2-methyl-2-(2-methylphenyl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-(cyclobutylmethyl)-2-[2-methyl-2-(2-methylphenyl)propyl]guanidine;hydroiodide is Cc1ccccc1C(C)(C)C/N=C(\N)NCC1CCC1.I.
What is the InChIKey of 1-(cyclobutylmethyl)-2-[2-methyl-2-(2-methylphenyl)propyl]guanidine;hydroiodide?
The InChIKey is KYRJKEYXYSGCIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3.HI/c1-13-7-4-5-10-15(13)17(2,3)12-20-16(18)19-11-14-8-6-9-14;/h4-5,7,10,14H,6,8-9,11-12H2,1-3H3,(H3,18,19,20);1H.
What are the key properties of 1-(cyclobutylmethyl)-2-[2-methyl-2-(2-methylphenyl)propyl]guanidine;hydroiodide?
1-(cyclobutylmethyl)-2-[2-methyl-2-(2-methylphenyl)propyl]guanidine;hydroiodide has a molecular weight of 401.34 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclobutylmethyl)-2-[2-methyl-2-(2-methylphenyl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111087991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).