2-[2-(2-chlorophenyl)-2-hydroxypropyl]-1-hexylguanidine;hydroiodide

C16H27ClIN3O — CID 110061981

IUPAC2-[2-(2-chlorophenyl)-2-hydroxypropyl]-1-hexylguanidine;hydroiodide
SMILESCCCCCCN/C(N)=N/CC(C)(O)c1ccccc1Cl.I
InChIInChI=1S/C16H26ClN3O.HI/c1-3-4-5-8-11-19-15(18)20-12-16(2,21)13-9-6-7-10-14(13)17;/h6-7,9-10,21H,3-5,8,11-12H2,1-2H3,(H3,18,19,20);1H
InChIKeyHSKMFLGBPDBLOG-UHFFFAOYSA-N
MW439.77 g/mol
LogP3.65
Rot. Bonds8

About 2-[2-(2-chlorophenyl)-2-hydroxypropyl]-1-hexylguanidine;hydroiodide

2-[2-(2-chlorophenyl)-2-hydroxypropyl]-1-hexylguanidine;hydroiodide (PubChem CID 110061981) has the molecular formula C16H27ClIN3O and a molecular weight of 439.77 g/mol. Its IUPAC name is 2-[2-(2-chlorophenyl)-2-hydroxypropyl]-1-hexylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(2-chlorophenyl)-2-hydroxypropyl]-1-hexylguanidine;hydroiodide
PubChem CID110061981
Molecular FormulaC16H27ClIN3O
Molecular Weight439.77 g/mol
Exact Mass439.09
IUPAC Name2-[2-(2-chlorophenyl)-2-hydroxypropyl]-1-hexylguanidine;hydroiodide
SMILESCCCCCCN/C(N)=N/CC(C)(O)c1ccccc1Cl.I
InChIInChI=1S/C16H26ClN3O.HI/c1-3-4-5-8-11-19-15(18)20-12-16(2,21)13-9-6-7-10-14(13)17;/h6-7,9-10,21H,3-5,8,11-12H2,1-2H3,(H3,18,19,20);1H
InChIKeyHSKMFLGBPDBLOG-UHFFFAOYSA-N
XLogP3.65
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.77
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[2-(furan-2-yl)-2-hydroxypropyl]-1-octylguanidine
CID 111819960
1-tert-butyl-2-[2-(2-chlorophenyl)-2-hydroxypropyl]guanidine;hydroiodide
CID 110061971
2-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-1-hexylguanidine;hydroiodide
CID 111823786
2-[2-(2-chlorophenyl)-2-hydroxypropyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 110061969
2-[2-(2-chlorophenyl)-2-methylpropyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111100275
2-[2-(2-chlorophenyl)-2-hydroxypropyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 110061965
2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-1-hexylguanidine;hydroiodide
CID 111805199
2-[2-(2-chlorophenyl)-2-hydroxypropyl]-1,1,3,3-tetramethylguanidine;hydroiodide
CID 110061985
1-tert-butyl-2-[2-(2-chlorophenyl)-2-methylpropyl]guanidine;hydroiodide
CID 111100253
1-hexyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine
CID 111077305
2-[2-(2-chlorophenyl)-2-hydroxypropyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 110061966
2-[3-(2,3-dichlorophenoxy)-2-hydroxypropyl]-1-hexylguanidine;hydroiodide
CID 111082740

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chlorophenyl)-2-hydroxypropyl]-1-hexylguanidine;hydroiodide?
The IUPAC name of 2-[2-(2-chlorophenyl)-2-hydroxypropyl]-1-hexylguanidine;hydroiodide (CID 110061981) is 2-[2-(2-chlorophenyl)-2-hydroxypropyl]-1-hexylguanidine;hydroiodide.
What is the SMILES notation for 2-[2-(2-chlorophenyl)-2-hydroxypropyl]-1-hexylguanidine;hydroiodide?
The canonical SMILES for 2-[2-(2-chlorophenyl)-2-hydroxypropyl]-1-hexylguanidine;hydroiodide is CCCCCCN/C(N)=N/CC(C)(O)c1ccccc1Cl.I.
What is the InChIKey of 2-[2-(2-chlorophenyl)-2-hydroxypropyl]-1-hexylguanidine;hydroiodide?
The InChIKey is HSKMFLGBPDBLOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClN3O.HI/c1-3-4-5-8-11-19-15(18)20-12-16(2,21)13-9-6-7-10-14(13)17;/h6-7,9-10,21H,3-5,8,11-12H2,1-2H3,(H3,18,19,20);1H.
What are the key properties of 2-[2-(2-chlorophenyl)-2-hydroxypropyl]-1-hexylguanidine;hydroiodide?
2-[2-(2-chlorophenyl)-2-hydroxypropyl]-1-hexylguanidine;hydroiodide has a molecular weight of 439.77 g/mol, XLogP of 3.65, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chlorophenyl)-2-hydroxypropyl]-1-hexylguanidine;hydroiodide is sourced from PubChem (CID 110061981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).