2-[2-hydroxy-3-(3-methylphenoxy)propyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide

C15H24IN3O2 — CID 136921177

IUPAC2-[2-hydroxy-3-(3-methylphenoxy)propyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
SMILESC=C(C)CN/C(N)=N/CC(O)COc1cccc(C)c1.I
InChIInChI=1S/C15H23N3O2.HI/c1-11(2)8-17-15(16)18-9-13(19)10-20-14-6-4-5-12(3)7-14;/h4-7,13,19H,1,8-10H2,2-3H3,(H3,16,17,18);1H
InChIKeyIFZVNDKVIHAFMS-UHFFFAOYSA-N
MW405.28 g/mol
LogP1.83
Rot. Bonds7

About 2-[2-hydroxy-3-(3-methylphenoxy)propyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide

2-[2-hydroxy-3-(3-methylphenoxy)propyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide (PubChem CID 136921177) has the molecular formula C15H24IN3O2 and a molecular weight of 405.28 g/mol. Its IUPAC name is 2-[2-hydroxy-3-(3-methylphenoxy)propyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-hydroxy-3-(3-methylphenoxy)propyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
PubChem CID136921177
Molecular FormulaC15H24IN3O2
Molecular Weight405.28 g/mol
Exact Mass405.09
IUPAC Name2-[2-hydroxy-3-(3-methylphenoxy)propyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
SMILESC=C(C)CN/C(N)=N/CC(O)COc1cccc(C)c1.I
InChIInChI=1S/C15H23N3O2.HI/c1-11(2)8-17-15(16)18-9-13(19)10-20-14-6-4-5-12(3)7-14;/h4-7,13,19H,1,8-10H2,2-3H3,(H3,16,17,18);1H
InChIKeyIFZVNDKVIHAFMS-UHFFFAOYSA-N
XLogP1.83
TPSA79.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.28
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-hydroxy-3-(3-methylphenoxy)propyl]-1-(2-phenylethyl)guanidine;hydroiodide
CID 111082460
1-(3,4-dimethylphenyl)-2-[2-hydroxy-3-(3-methylphenoxy)propyl]guanidine
CID 111082467
2-[2-hydroxy-3-(3-methylphenoxy)propyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111082492
2-[2-hydroxy-3-(3-methylphenoxy)propyl]-1-(3-propan-2-ylphenyl)guanidine
CID 111082493
2-[2-hydroxy-3-(3-methylphenoxy)propyl]-1-(3-phenoxyphenyl)guanidine
CID 111599592
2-[2-hydroxy-3-(3-methylphenoxy)propyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111082503
1-(2,3-dihydro-1H-inden-5-yl)-2-[2-hydroxy-3-(3-methylphenoxy)propyl]guanidine;hydroiodide
CID 111082490
1-tert-butyl-3-ethyl-2-[2-hydroxy-3-(3-methylphenoxy)propyl]guanidine;hydroiodide
CID 110964634
2-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-1-(3-methylphenyl)guanidine
CID 111082519
2-[2-(3-fluorophenoxy)propyl]-1-(2-methylprop-2-enyl)guanidine
CID 136921329
2-[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]acetamide
CID 60902288
1-(3-methylphenoxy)butan-2-ol
CID 13089920

Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxy-3-(3-methylphenoxy)propyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-hydroxy-3-(3-methylphenoxy)propyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide (CID 136921177) is 2-[2-hydroxy-3-(3-methylphenoxy)propyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-hydroxy-3-(3-methylphenoxy)propyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-hydroxy-3-(3-methylphenoxy)propyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide is C=C(C)CN/C(N)=N/CC(O)COc1cccc(C)c1.I.
What is the InChIKey of 2-[2-hydroxy-3-(3-methylphenoxy)propyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide?
The InChIKey is IFZVNDKVIHAFMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2.HI/c1-11(2)8-17-15(16)18-9-13(19)10-20-14-6-4-5-12(3)7-14;/h4-7,13,19H,1,8-10H2,2-3H3,(H3,16,17,18);1H.
What are the key properties of 2-[2-hydroxy-3-(3-methylphenoxy)propyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide?
2-[2-hydroxy-3-(3-methylphenoxy)propyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide has a molecular weight of 405.28 g/mol, XLogP of 1.83, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxy-3-(3-methylphenoxy)propyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide is sourced from PubChem (CID 136921177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).