2-[4-(chloromethyl)phenyl]guanidine

C8H10ClN3 — CID 19353569

IUPAC2-[4-(chloromethyl)phenyl]guanidine
SMILESNC(N)=Nc1ccc(CCl)cc1
InChIInChI=1S/C8H10ClN3/c9-5-6-1-3-7(4-2-6)12-8(10)11/h1-4H,5H2,(H4,10,11,12)
InChIKeyJFUANCKACRJHLJ-UHFFFAOYSA-N
MW183.64 g/mol
LogP1.33
Rot. Bonds2

About 2-[4-(chloromethyl)phenyl]guanidine

2-[4-(chloromethyl)phenyl]guanidine (PubChem CID 19353569) has the molecular formula C8H10ClN3 and a molecular weight of 183.64 g/mol. Its IUPAC name is 2-[4-(chloromethyl)phenyl]guanidine.

Molecular Properties

Compound Name2-[4-(chloromethyl)phenyl]guanidine
PubChem CID19353569
Molecular FormulaC8H10ClN3
Molecular Weight183.64 g/mol
Exact Mass183.06
IUPAC Name2-[4-(chloromethyl)phenyl]guanidine
SMILESNC(N)=Nc1ccc(CCl)cc1
InChIInChI=1S/C8H10ClN3/c9-5-6-1-3-7(4-2-6)12-8(10)11/h1-4H,5H2,(H4,10,11,12)
InChIKeyJFUANCKACRJHLJ-UHFFFAOYSA-N
XLogP1.33
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.64
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[4-(chloromethyl)phenyl]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-[4-(chloromethyl)phenyl]guanidine?
The IUPAC name of 2-[4-(chloromethyl)phenyl]guanidine (CID 19353569) is 2-[4-(chloromethyl)phenyl]guanidine.
What is the SMILES notation for 2-[4-(chloromethyl)phenyl]guanidine?
The canonical SMILES for 2-[4-(chloromethyl)phenyl]guanidine is NC(N)=Nc1ccc(CCl)cc1.
What is the InChIKey of 2-[4-(chloromethyl)phenyl]guanidine?
The InChIKey is JFUANCKACRJHLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClN3/c9-5-6-1-3-7(4-2-6)12-8(10)11/h1-4H,5H2,(H4,10,11,12).
What are the key properties of 2-[4-(chloromethyl)phenyl]guanidine?
2-[4-(chloromethyl)phenyl]guanidine has a molecular weight of 183.64 g/mol, XLogP of 1.33, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(chloromethyl)phenyl]guanidine is sourced from PubChem (CID 19353569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).