2-[2-(2-chlorophenyl)-2-methylpropyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide

C15H23ClIN3 — CID 111100275

IUPAC2-[2-(2-chlorophenyl)-2-methylpropyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
SMILESC=C(C)CN/C(N)=N/CC(C)(C)c1ccccc1Cl.I
InChIInChI=1S/C15H22ClN3.HI/c1-11(2)9-18-14(17)19-10-15(3,4)12-7-5-6-8-13(12)16;/h5-8H,1,9-10H2,2-4H3,(H3,17,18,19);1H
InChIKeyXTKFMGGVNKDHGD-UHFFFAOYSA-N
MW407.73 g/mol
LogP3.72
Rot. Bonds5

About 2-[2-(2-chlorophenyl)-2-methylpropyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide

2-[2-(2-chlorophenyl)-2-methylpropyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide (PubChem CID 111100275) has the molecular formula C15H23ClIN3 and a molecular weight of 407.73 g/mol. Its IUPAC name is 2-[2-(2-chlorophenyl)-2-methylpropyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(2-chlorophenyl)-2-methylpropyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
PubChem CID111100275
Molecular FormulaC15H23ClIN3
Molecular Weight407.73 g/mol
Exact Mass407.06
IUPAC Name2-[2-(2-chlorophenyl)-2-methylpropyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
SMILESC=C(C)CN/C(N)=N/CC(C)(C)c1ccccc1Cl.I
InChIInChI=1S/C15H22ClN3.HI/c1-11(2)9-18-14(17)19-10-15(3,4)12-7-5-6-8-13(12)16;/h5-8H,1,9-10H2,2-4H3,(H3,17,18,19);1H
InChIKeyXTKFMGGVNKDHGD-UHFFFAOYSA-N
XLogP3.72
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.73
LogP ≤ 53.72
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-1-(2-methylprop-2-enyl)guanidine
CID 111569227
1-tert-butyl-2-[2-(2-chlorophenyl)-2-methylpropyl]guanidine;hydroiodide
CID 111100253
2-[2-(3-chlorophenyl)-2-methylpropyl]-1-(2-methylprop-2-enyl)guanidine
CID 111088048
2-[2-(furan-2-yl)-2-hydroxypropyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111672065
2-[2-methyl-2-(1-phenylethylamino)propyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111803964
2-[2-(2,6-dichlorophenyl)-2-hydroxyethyl]-1-(2-methylprop-2-enyl)guanidine
CID 137062636
1-tert-butyl-2-[2-(2-chlorophenyl)-2-hydroxypropyl]guanidine;hydroiodide
CID 110061971
2-[2-(2-chlorophenyl)-2-hydroxypropyl]-1-hexylguanidine;hydroiodide
CID 110061981
N'-[2-(2-chlorophenyl)-2-methylpropyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 111100273
1-(2-methylprop-2-enyl)-2-(3-phenylprop-2-enyl)guanidine
CID 111566861
2-[2-methyl-2-(2-methylphenyl)propyl]-1-(2-methylpropyl)guanidine
CID 111087970
2-[2-(2-chlorophenyl)-2-methylpropyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide
CID 110942065

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chlorophenyl)-2-methylpropyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(2-chlorophenyl)-2-methylpropyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide (CID 111100275) is 2-[2-(2-chlorophenyl)-2-methylpropyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(2-chlorophenyl)-2-methylpropyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(2-chlorophenyl)-2-methylpropyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide is C=C(C)CN/C(N)=N/CC(C)(C)c1ccccc1Cl.I.
What is the InChIKey of 2-[2-(2-chlorophenyl)-2-methylpropyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide?
The InChIKey is XTKFMGGVNKDHGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3.HI/c1-11(2)9-18-14(17)19-10-15(3,4)12-7-5-6-8-13(12)16;/h5-8H,1,9-10H2,2-4H3,(H3,17,18,19);1H.
What are the key properties of 2-[2-(2-chlorophenyl)-2-methylpropyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide?
2-[2-(2-chlorophenyl)-2-methylpropyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide has a molecular weight of 407.73 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chlorophenyl)-2-methylpropyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide is sourced from PubChem (CID 111100275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).