2-[1-(3-iodophenyl)ethyl]guanidine

C9H12IN3 — CID 23193492

IUPAC2-[1-(3-iodophenyl)ethyl]guanidine
SMILESCC(N=C(N)N)c1cccc(I)c1
InChIInChI=1S/C9H12IN3/c1-6(13-9(11)12)7-3-2-4-8(10)5-7/h2-6H,1H3,(H4,11,12,13)
InChIKeyPCUBKERSZPOFCJ-UHFFFAOYSA-N
MW289.12 g/mol
LogP1.63
Rot. Bonds2

About 2-[1-(3-iodophenyl)ethyl]guanidine

2-[1-(3-iodophenyl)ethyl]guanidine (PubChem CID 23193492) has the molecular formula C9H12IN3 and a molecular weight of 289.12 g/mol. Its IUPAC name is 2-[1-(3-iodophenyl)ethyl]guanidine.

Molecular Properties

Compound Name2-[1-(3-iodophenyl)ethyl]guanidine
PubChem CID23193492
Molecular FormulaC9H12IN3
Molecular Weight289.12 g/mol
Exact Mass289.01
IUPAC Name2-[1-(3-iodophenyl)ethyl]guanidine
SMILESCC(N=C(N)N)c1cccc(I)c1
InChIInChI=1S/C9H12IN3/c1-6(13-9(11)12)7-3-2-4-8(10)5-7/h2-6H,1H3,(H4,11,12,13)
InChIKeyPCUBKERSZPOFCJ-UHFFFAOYSA-N
XLogP1.63
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.12
LogP ≤ 51.63
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 2-[1-(3-iodophenyl)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-[1-(3-iodophenyl)ethyl]guanidine?
The IUPAC name of 2-[1-(3-iodophenyl)ethyl]guanidine (CID 23193492) is 2-[1-(3-iodophenyl)ethyl]guanidine.
What is the SMILES notation for 2-[1-(3-iodophenyl)ethyl]guanidine?
The canonical SMILES for 2-[1-(3-iodophenyl)ethyl]guanidine is CC(N=C(N)N)c1cccc(I)c1.
What is the InChIKey of 2-[1-(3-iodophenyl)ethyl]guanidine?
The InChIKey is PCUBKERSZPOFCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12IN3/c1-6(13-9(11)12)7-3-2-4-8(10)5-7/h2-6H,1H3,(H4,11,12,13).
What are the key properties of 2-[1-(3-iodophenyl)ethyl]guanidine?
2-[1-(3-iodophenyl)ethyl]guanidine has a molecular weight of 289.12 g/mol, XLogP of 1.63, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-iodophenyl)ethyl]guanidine is sourced from PubChem (CID 23193492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).