2-(3-chlorophenyl)-1,1-dimethylguanidine

C9H12ClN3 — CID 3732126

IUPAC2-(3-chlorophenyl)-1,1-dimethylguanidine
SMILESCN(C)/C(N)=N/c1cccc(Cl)c1
InChIInChI=1S/C9H12ClN3/c1-13(2)9(11)12-8-5-3-4-7(10)6-8/h3-6H,1-2H3,(H2,11,12)
InChIKeyHNIDNQGBEAELQX-UHFFFAOYSA-N
MW197.67 g/mol
LogP1.85
Rot. Bonds1

About 2-(3-chlorophenyl)-1,1-dimethylguanidine

2-(3-chlorophenyl)-1,1-dimethylguanidine (PubChem CID 3732126) has the molecular formula C9H12ClN3 and a molecular weight of 197.67 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-1,1-dimethylguanidine.

Molecular Properties

Compound Name2-(3-chlorophenyl)-1,1-dimethylguanidine
PubChem CID3732126
Molecular FormulaC9H12ClN3
Molecular Weight197.67 g/mol
Exact Mass197.07
IUPAC Name2-(3-chlorophenyl)-1,1-dimethylguanidine
SMILESCN(C)/C(N)=N/c1cccc(Cl)c1
InChIInChI=1S/C9H12ClN3/c1-13(2)9(11)12-8-5-3-4-7(10)6-8/h3-6H,1-2H3,(H2,11,12)
InChIKeyHNIDNQGBEAELQX-UHFFFAOYSA-N
XLogP1.85
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.67
LogP ≤ 51.85
H-Bond Donors ≤ 51
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-(3-chlorophenyl)-1,1-dimethylguanidine?
The IUPAC name of 2-(3-chlorophenyl)-1,1-dimethylguanidine (CID 3732126) is 2-(3-chlorophenyl)-1,1-dimethylguanidine.
What is the SMILES notation for 2-(3-chlorophenyl)-1,1-dimethylguanidine?
The canonical SMILES for 2-(3-chlorophenyl)-1,1-dimethylguanidine is CN(C)/C(N)=N/c1cccc(Cl)c1.
What is the InChIKey of 2-(3-chlorophenyl)-1,1-dimethylguanidine?
The InChIKey is HNIDNQGBEAELQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3/c1-13(2)9(11)12-8-5-3-4-7(10)6-8/h3-6H,1-2H3,(H2,11,12).
What are the key properties of 2-(3-chlorophenyl)-1,1-dimethylguanidine?
2-(3-chlorophenyl)-1,1-dimethylguanidine has a molecular weight of 197.67 g/mol, XLogP of 1.85, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-1,1-dimethylguanidine is sourced from PubChem (CID 3732126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).