2-[2-(4-propan-2-ylphenyl)ethyl]guanidine;hydrochloride

C12H20ClN3 — CID 141469459

IUPAC2-[2-(4-propan-2-ylphenyl)ethyl]guanidine;hydrochloride
SMILESCC(C)c1ccc(CCN=C(N)N)cc1.Cl
InChIInChI=1S/C12H19N3.ClH/c1-9(2)11-5-3-10(4-6-11)7-8-15-12(13)14;/h3-6,9H,7-8H2,1-2H3,(H4,13,14,15);1H
InChIKeyISAZDWWQBPENTM-UHFFFAOYSA-N
MW241.77 g/mol
LogP2.05
Rot. Bonds4

About 2-[2-(4-propan-2-ylphenyl)ethyl]guanidine;hydrochloride

2-[2-(4-propan-2-ylphenyl)ethyl]guanidine;hydrochloride (PubChem CID 141469459) has the molecular formula C12H20ClN3 and a molecular weight of 241.77 g/mol. Its IUPAC name is 2-[2-(4-propan-2-ylphenyl)ethyl]guanidine;hydrochloride.

Molecular Properties

Compound Name2-[2-(4-propan-2-ylphenyl)ethyl]guanidine;hydrochloride
PubChem CID141469459
Molecular FormulaC12H20ClN3
Molecular Weight241.77 g/mol
Exact Mass241.13
IUPAC Name2-[2-(4-propan-2-ylphenyl)ethyl]guanidine;hydrochloride
SMILESCC(C)c1ccc(CCN=C(N)N)cc1.Cl
InChIInChI=1S/C12H19N3.ClH/c1-9(2)11-5-3-10(4-6-11)7-8-15-12(13)14;/h3-6,9H,7-8H2,1-2H3,(H4,13,14,15);1H
InChIKeyISAZDWWQBPENTM-UHFFFAOYSA-N
XLogP2.05
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.77
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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-[2-(4-propan-2-ylphenyl)ethyl]guanidine;hydrochloride?
The IUPAC name of 2-[2-(4-propan-2-ylphenyl)ethyl]guanidine;hydrochloride (CID 141469459) is 2-[2-(4-propan-2-ylphenyl)ethyl]guanidine;hydrochloride.
What is the SMILES notation for 2-[2-(4-propan-2-ylphenyl)ethyl]guanidine;hydrochloride?
The canonical SMILES for 2-[2-(4-propan-2-ylphenyl)ethyl]guanidine;hydrochloride is CC(C)c1ccc(CCN=C(N)N)cc1.Cl.
What is the InChIKey of 2-[2-(4-propan-2-ylphenyl)ethyl]guanidine;hydrochloride?
The InChIKey is ISAZDWWQBPENTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3.ClH/c1-9(2)11-5-3-10(4-6-11)7-8-15-12(13)14;/h3-6,9H,7-8H2,1-2H3,(H4,13,14,15);1H.
What are the key properties of 2-[2-(4-propan-2-ylphenyl)ethyl]guanidine;hydrochloride?
2-[2-(4-propan-2-ylphenyl)ethyl]guanidine;hydrochloride has a molecular weight of 241.77 g/mol, XLogP of 2.05, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-propan-2-ylphenyl)ethyl]guanidine;hydrochloride is sourced from PubChem (CID 141469459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).