2-[2-hydroxy-2-[4-(propoxymethyl)phenyl]ethyl]guanidine

C13H21N3O2 — CID 130433488

IUPAC2-[2-hydroxy-2-[4-(propoxymethyl)phenyl]ethyl]guanidine
SMILESCCCOCc1ccc(C(O)CN=C(N)N)cc1
InChIInChI=1S/C13H21N3O2/c1-2-7-18-9-10-3-5-11(6-4-10)12(17)8-16-13(14)15/h3-6,12,17H,2,7-9H2,1H3,(H4,14,15,16)
InChIKeyLMSBSCPFFLDYCL-UHFFFAOYSA-N
MW251.33 g/mol
LogP0.92
Rot. Bonds7

About 2-[2-hydroxy-2-[4-(propoxymethyl)phenyl]ethyl]guanidine

2-[2-hydroxy-2-[4-(propoxymethyl)phenyl]ethyl]guanidine (PubChem CID 130433488) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-[2-hydroxy-2-[4-(propoxymethyl)phenyl]ethyl]guanidine.

Molecular Properties

Compound Name2-[2-hydroxy-2-[4-(propoxymethyl)phenyl]ethyl]guanidine
PubChem CID130433488
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name2-[2-hydroxy-2-[4-(propoxymethyl)phenyl]ethyl]guanidine
SMILESCCCOCc1ccc(C(O)CN=C(N)N)cc1
InChIInChI=1S/C13H21N3O2/c1-2-7-18-9-10-3-5-11(6-4-10)12(17)8-16-13(14)15/h3-6,12,17H,2,7-9H2,1H3,(H4,14,15,16)
InChIKeyLMSBSCPFFLDYCL-UHFFFAOYSA-N
XLogP0.92
TPSA93.86 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[2-hydroxy-2-[4-(propoxymethyl)phenyl]ethyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxy-2-[4-(propoxymethyl)phenyl]ethyl]guanidine?
The IUPAC name of 2-[2-hydroxy-2-[4-(propoxymethyl)phenyl]ethyl]guanidine (CID 130433488) is 2-[2-hydroxy-2-[4-(propoxymethyl)phenyl]ethyl]guanidine.
What is the SMILES notation for 2-[2-hydroxy-2-[4-(propoxymethyl)phenyl]ethyl]guanidine?
The canonical SMILES for 2-[2-hydroxy-2-[4-(propoxymethyl)phenyl]ethyl]guanidine is CCCOCc1ccc(C(O)CN=C(N)N)cc1.
What is the InChIKey of 2-[2-hydroxy-2-[4-(propoxymethyl)phenyl]ethyl]guanidine?
The InChIKey is LMSBSCPFFLDYCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-2-7-18-9-10-3-5-11(6-4-10)12(17)8-16-13(14)15/h3-6,12,17H,2,7-9H2,1H3,(H4,14,15,16).
What are the key properties of 2-[2-hydroxy-2-[4-(propoxymethyl)phenyl]ethyl]guanidine?
2-[2-hydroxy-2-[4-(propoxymethyl)phenyl]ethyl]guanidine has a molecular weight of 251.33 g/mol, XLogP of 0.92, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxy-2-[4-(propoxymethyl)phenyl]ethyl]guanidine is sourced from PubChem (CID 130433488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).