2-[[3-(2-methylpropoxy)phenyl]methyl]-1-propylguanidine;hydroiodide

C15H26IN3O — CID 111082142

IUPAC2-[[3-(2-methylpropoxy)phenyl]methyl]-1-propylguanidine;hydroiodide
SMILESCCCN/C(N)=N/Cc1cccc(OCC(C)C)c1.I
InChIInChI=1S/C15H25N3O.HI/c1-4-8-17-15(16)18-10-13-6-5-7-14(9-13)19-11-12(2)3;/h5-7,9,12H,4,8,10-11H2,1-3H3,(H3,16,17,18);1H
InChIKeyYJQFKNPLZZDHPO-UHFFFAOYSA-N
MW391.30 g/mol
LogP3.15
Rot. Bonds7

About 2-[[3-(2-methylpropoxy)phenyl]methyl]-1-propylguanidine;hydroiodide

2-[[3-(2-methylpropoxy)phenyl]methyl]-1-propylguanidine;hydroiodide (PubChem CID 111082142) has the molecular formula C15H26IN3O and a molecular weight of 391.30 g/mol. Its IUPAC name is 2-[[3-(2-methylpropoxy)phenyl]methyl]-1-propylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[[3-(2-methylpropoxy)phenyl]methyl]-1-propylguanidine;hydroiodide
PubChem CID111082142
Molecular FormulaC15H26IN3O
Molecular Weight391.30 g/mol
Exact Mass391.11
IUPAC Name2-[[3-(2-methylpropoxy)phenyl]methyl]-1-propylguanidine;hydroiodide
SMILESCCCN/C(N)=N/Cc1cccc(OCC(C)C)c1.I
InChIInChI=1S/C15H25N3O.HI/c1-4-8-17-15(16)18-10-13-6-5-7-14(9-13)19-11-12(2)3;/h5-7,9,12H,4,8,10-11H2,1-3H3,(H3,16,17,18);1H
InChIKeyYJQFKNPLZZDHPO-UHFFFAOYSA-N
XLogP3.15
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.30
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

2-[(3-ethoxyphenyl)methyl]-1-propylguanidine;hydroiodide
CID 110912184
1-propyl-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 75534634
2-[(3-ethoxyphenyl)methyl]-1-(3-methylbutyl)guanidine
CID 111049424
1-cyclopropyl-2-[[3-(2-methylpropoxy)phenyl]methyl]guanidine;hydroiodide
CID 110918465
1-butyl-2-[[3-(2-methoxyethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111061368
1-(2-methoxyphenyl)-2-[[3-(2-methylpropoxy)phenyl]methyl]guanidine;hydroiodide
CID 111082128
2-[3-[[[amino(butylamino)methylidene]amino]methyl]phenoxy]acetamide
CID 111801822
1-butyl-2-[[3-(2-methoxyethoxy)phenyl]methyl]guanidine
CID 111061369
1-hexyl-2-[[3-(2-methoxyethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111061382
1-(2-methoxyphenyl)-2-[[3-(2-methylpropoxy)phenyl]methyl]guanidine
CID 111082129
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-[4-(2-methylpropoxy)phenyl]ethyl]guanidine;hydroiodide
CID 111806327
2-[(3-butoxyphenyl)methyl]-1-propan-2-ylguanidine
CID 111049510

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-methylpropoxy)phenyl]methyl]-1-propylguanidine;hydroiodide?
The IUPAC name of 2-[[3-(2-methylpropoxy)phenyl]methyl]-1-propylguanidine;hydroiodide (CID 111082142) is 2-[[3-(2-methylpropoxy)phenyl]methyl]-1-propylguanidine;hydroiodide.
What is the SMILES notation for 2-[[3-(2-methylpropoxy)phenyl]methyl]-1-propylguanidine;hydroiodide?
The canonical SMILES for 2-[[3-(2-methylpropoxy)phenyl]methyl]-1-propylguanidine;hydroiodide is CCCN/C(N)=N/Cc1cccc(OCC(C)C)c1.I.
What is the InChIKey of 2-[[3-(2-methylpropoxy)phenyl]methyl]-1-propylguanidine;hydroiodide?
The InChIKey is YJQFKNPLZZDHPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O.HI/c1-4-8-17-15(16)18-10-13-6-5-7-14(9-13)19-11-12(2)3;/h5-7,9,12H,4,8,10-11H2,1-3H3,(H3,16,17,18);1H.
What are the key properties of 2-[[3-(2-methylpropoxy)phenyl]methyl]-1-propylguanidine;hydroiodide?
2-[[3-(2-methylpropoxy)phenyl]methyl]-1-propylguanidine;hydroiodide has a molecular weight of 391.30 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-methylpropoxy)phenyl]methyl]-1-propylguanidine;hydroiodide is sourced from PubChem (CID 111082142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).