2-[[4-(2-methylpropoxy)phenyl]methyl]guanidine;hydroiodide

C12H20IN3O — CID 110913273

IUPAC2-[[4-(2-methylpropoxy)phenyl]methyl]guanidine;hydroiodide
SMILESCC(C)COc1ccc(CN=C(N)N)cc1.I
InChIInChI=1S/C12H19N3O.HI/c1-9(2)8-16-11-5-3-10(4-6-11)7-15-12(13)14;/h3-6,9H,7-8H2,1-2H3,(H4,13,14,15);1H
InChIKeyKAEMSMIFEBUJMK-UHFFFAOYSA-N
MW349.22 g/mol
LogP2.11
Rot. Bonds5

About 2-[[4-(2-methylpropoxy)phenyl]methyl]guanidine;hydroiodide

2-[[4-(2-methylpropoxy)phenyl]methyl]guanidine;hydroiodide (PubChem CID 110913273) has the molecular formula C12H20IN3O and a molecular weight of 349.22 g/mol. Its IUPAC name is 2-[[4-(2-methylpropoxy)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[4-(2-methylpropoxy)phenyl]methyl]guanidine;hydroiodide
PubChem CID110913273
Molecular FormulaC12H20IN3O
Molecular Weight349.22 g/mol
Exact Mass349.07
IUPAC Name2-[[4-(2-methylpropoxy)phenyl]methyl]guanidine;hydroiodide
SMILESCC(C)COc1ccc(CN=C(N)N)cc1.I
InChIInChI=1S/C12H19N3O.HI/c1-9(2)8-16-11-5-3-10(4-6-11)7-15-12(13)14;/h3-6,9H,7-8H2,1-2H3,(H4,13,14,15);1H
InChIKeyKAEMSMIFEBUJMK-UHFFFAOYSA-N
XLogP2.11
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.22
LogP ≤ 52.11
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-[[4-(2-methylpropoxy)phenyl]methyl]-1-propan-2-ylguanidine;hydroiodide
CID 111076076
2-[[4-(2-methylpropoxy)phenyl]methyl]-1-phenylguanidine;hydroiodide
CID 110924612
1-(isocyanatomethyl)-4-(2-methylpropoxy)benzene
CID 57430093
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-[4-(2-methylpropoxy)phenyl]ethyl]guanidine;hydroiodide
CID 111806327
2-[[2-(2-methylpropoxy)phenyl]methyl]guanidine
CID 110917976
1-cyclopropyl-3-ethyl-2-[[4-(2-methylpropoxy)phenyl]methyl]guanidine
CID 110989461
methyl 4-[4-[(diaminomethylideneamino)methyl]phenoxy]butanoate
CID 111337632
N'-[2-[4-(2-methylpropoxy)phenyl]ethyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 111806309
2-methyl-1-[4-(2-methylpropoxy)phenyl]propan-2-amine
CID 95444849
2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 139746208
2-[(6-methoxynaphthalen-2-yl)methyl]guanidine;hydroiodide
CID 110884528
2-[[4-(2-methoxyethoxy)phenyl]methyl]-1-propan-2-ylguanidine;hydroiodide
CID 111061302

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-methylpropoxy)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 2-[[4-(2-methylpropoxy)phenyl]methyl]guanidine;hydroiodide (CID 110913273) is 2-[[4-(2-methylpropoxy)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[[4-(2-methylpropoxy)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 2-[[4-(2-methylpropoxy)phenyl]methyl]guanidine;hydroiodide is CC(C)COc1ccc(CN=C(N)N)cc1.I.
What is the InChIKey of 2-[[4-(2-methylpropoxy)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is KAEMSMIFEBUJMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O.HI/c1-9(2)8-16-11-5-3-10(4-6-11)7-15-12(13)14;/h3-6,9H,7-8H2,1-2H3,(H4,13,14,15);1H.
What are the key properties of 2-[[4-(2-methylpropoxy)phenyl]methyl]guanidine;hydroiodide?
2-[[4-(2-methylpropoxy)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 349.22 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-methylpropoxy)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 110913273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).