2-(4-ethoxyphenyl)guanidine;hydrochloride

C9H14ClN3O — CID 56729561

IUPAC2-(4-ethoxyphenyl)guanidine;hydrochloride
SMILESCCOc1ccc(N=C(N)N)cc1.Cl
InChIInChI=1S/C9H13N3O.ClH/c1-2-13-8-5-3-7(4-6-8)12-9(10)11;/h3-6H,2H2,1H3,(H4,10,11,12);1H
InChIKeyNABVWODTBYCLMT-UHFFFAOYSA-N
MW215.68 g/mol
LogP1.41
Rot. Bonds3

About 2-(4-ethoxyphenyl)guanidine;hydrochloride

2-(4-ethoxyphenyl)guanidine;hydrochloride (PubChem CID 56729561) has the molecular formula C9H14ClN3O and a molecular weight of 215.68 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)guanidine;hydrochloride.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)guanidine;hydrochloride
PubChem CID56729561
Molecular FormulaC9H14ClN3O
Molecular Weight215.68 g/mol
Exact Mass215.08
IUPAC Name2-(4-ethoxyphenyl)guanidine;hydrochloride
SMILESCCOc1ccc(N=C(N)N)cc1.Cl
InChIInChI=1S/C9H13N3O.ClH/c1-2-13-8-5-3-7(4-6-8)12-9(10)11;/h3-6H,2H2,1H3,(H4,10,11,12);1H
InChIKeyNABVWODTBYCLMT-UHFFFAOYSA-N
XLogP1.41
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.68
LogP ≤ 51.41
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)guanidine;hydrochloride?
The IUPAC name of 2-(4-ethoxyphenyl)guanidine;hydrochloride (CID 56729561) is 2-(4-ethoxyphenyl)guanidine;hydrochloride.
What is the SMILES notation for 2-(4-ethoxyphenyl)guanidine;hydrochloride?
The canonical SMILES for 2-(4-ethoxyphenyl)guanidine;hydrochloride is CCOc1ccc(N=C(N)N)cc1.Cl.
What is the InChIKey of 2-(4-ethoxyphenyl)guanidine;hydrochloride?
The InChIKey is NABVWODTBYCLMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O.ClH/c1-2-13-8-5-3-7(4-6-8)12-9(10)11;/h3-6H,2H2,1H3,(H4,10,11,12);1H.
What are the key properties of 2-(4-ethoxyphenyl)guanidine;hydrochloride?
2-(4-ethoxyphenyl)guanidine;hydrochloride has a molecular weight of 215.68 g/mol, XLogP of 1.41, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)guanidine;hydrochloride is sourced from PubChem (CID 56729561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).