2-(2-chloro-4,6-dimethylphenyl)guanidine

C9H12ClN3 — CID 57071675

IUPAC2-(2-chloro-4,6-dimethylphenyl)guanidine
SMILESCc1cc(C)c(N=C(N)N)c(Cl)c1
InChIInChI=1S/C9H12ClN3/c1-5-3-6(2)8(7(10)4-5)13-9(11)12/h3-4H,1-2H3,(H4,11,12,13)
InChIKeyNYZPPUNZGDHONR-UHFFFAOYSA-N
MW197.67 g/mol
LogP1.86
Rot. Bonds1

About 2-(2-chloro-4,6-dimethylphenyl)guanidine

2-(2-chloro-4,6-dimethylphenyl)guanidine (PubChem CID 57071675) has the molecular formula C9H12ClN3 and a molecular weight of 197.67 g/mol. Its IUPAC name is 2-(2-chloro-4,6-dimethylphenyl)guanidine.

Molecular Properties

Compound Name2-(2-chloro-4,6-dimethylphenyl)guanidine
PubChem CID57071675
Molecular FormulaC9H12ClN3
Molecular Weight197.67 g/mol
Exact Mass197.07
IUPAC Name2-(2-chloro-4,6-dimethylphenyl)guanidine
SMILESCc1cc(C)c(N=C(N)N)c(Cl)c1
InChIInChI=1S/C9H12ClN3/c1-5-3-6(2)8(7(10)4-5)13-9(11)12/h3-4H,1-2H3,(H4,11,12,13)
InChIKeyNYZPPUNZGDHONR-UHFFFAOYSA-N
XLogP1.86
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.67
LogP ≤ 51.86
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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Related Compounds

1-(diaminomethylidene)-2-(2,6-dichloro-4-methylphenyl)guanidine
CID 21161372
2-chloro-N'-(2,4,6-trimethylphenyl)ethanimidamide
CID 169364909
N-(2-chloro-4,6-dimethylphenyl)-1-[6-[N-(2-chloro-4,6-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;dichloroiron
CID 59305956
N-(2-chloro-4,6-dimethylphenyl)-1-[6-[N-(2-chloro-4,6-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;trichloroiron
CID 157029122
2-[2-amino-4-(2,6-dichlorophenyl)-6-methylphenyl]guanidine
CID 143121597
1-[6-[N-(2-chloro-4,6-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2,4,6-trimethylphenyl)ethanimine;dichloroiron
CID 163240919
N-(2,4,6-trimethylphenyl)propan-2-imine
CID 129229115
1-[6-[N-(2-chloro-4,6-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2,4,6-trimethylphenyl)ethanimine;iron(2+);bis(methanidyl(trimethyl)-λ4-sulfane)
CID 157029121
1-[6-[N-(2-chloro-4,6-dimethylphenyl)-C-phenylcarbonimidoyl]-2-pyridinyl]-N-(2-chloro-6-methylphenyl)-1-phenylmethanimine
CID 162451109
1-chloro-2,3,5-trimethylbenzene;ethane
CID 142028955
2-(2,6-dimethylphenyl)guanidine chloride
CID 20543534
2-(4-chloro-2,6-diethylphenyl)guanidine
CID 57107776

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4,6-dimethylphenyl)guanidine?
The IUPAC name of 2-(2-chloro-4,6-dimethylphenyl)guanidine (CID 57071675) is 2-(2-chloro-4,6-dimethylphenyl)guanidine.
What is the SMILES notation for 2-(2-chloro-4,6-dimethylphenyl)guanidine?
The canonical SMILES for 2-(2-chloro-4,6-dimethylphenyl)guanidine is Cc1cc(C)c(N=C(N)N)c(Cl)c1.
What is the InChIKey of 2-(2-chloro-4,6-dimethylphenyl)guanidine?
The InChIKey is NYZPPUNZGDHONR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3/c1-5-3-6(2)8(7(10)4-5)13-9(11)12/h3-4H,1-2H3,(H4,11,12,13).
What are the key properties of 2-(2-chloro-4,6-dimethylphenyl)guanidine?
2-(2-chloro-4,6-dimethylphenyl)guanidine has a molecular weight of 197.67 g/mol, XLogP of 1.86, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4,6-dimethylphenyl)guanidine is sourced from PubChem (CID 57071675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).