2-(3,4-dimethylphenyl)guanidine;hydrochloride

C9H14ClN3 — CID 52946613

IUPAC2-(3,4-dimethylphenyl)guanidine;hydrochloride
SMILESCc1ccc(N=C(N)N)cc1C.Cl
InChIInChI=1S/C9H13N3.ClH/c1-6-3-4-8(5-7(6)2)12-9(10)11;/h3-5H,1-2H3,(H4,10,11,12);1H
InChIKeyVOASBMLRCCFGNJ-UHFFFAOYSA-N
MW199.69 g/mol
LogP1.63
Rot. Bonds1

About 2-(3,4-dimethylphenyl)guanidine;hydrochloride

2-(3,4-dimethylphenyl)guanidine;hydrochloride (PubChem CID 52946613) has the molecular formula C9H14ClN3 and a molecular weight of 199.69 g/mol. Its IUPAC name is 2-(3,4-dimethylphenyl)guanidine;hydrochloride.

Molecular Properties

Compound Name2-(3,4-dimethylphenyl)guanidine;hydrochloride
PubChem CID52946613
Molecular FormulaC9H14ClN3
Molecular Weight199.69 g/mol
Exact Mass199.09
IUPAC Name2-(3,4-dimethylphenyl)guanidine;hydrochloride
SMILESCc1ccc(N=C(N)N)cc1C.Cl
InChIInChI=1S/C9H13N3.ClH/c1-6-3-4-8(5-7(6)2)12-9(10)11;/h3-5H,1-2H3,(H4,10,11,12);1H
InChIKeyVOASBMLRCCFGNJ-UHFFFAOYSA-N
XLogP1.63
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.69
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenyl)guanidine;hydrochloride?
The IUPAC name of 2-(3,4-dimethylphenyl)guanidine;hydrochloride (CID 52946613) is 2-(3,4-dimethylphenyl)guanidine;hydrochloride.
What is the SMILES notation for 2-(3,4-dimethylphenyl)guanidine;hydrochloride?
The canonical SMILES for 2-(3,4-dimethylphenyl)guanidine;hydrochloride is Cc1ccc(N=C(N)N)cc1C.Cl.
What is the InChIKey of 2-(3,4-dimethylphenyl)guanidine;hydrochloride?
The InChIKey is VOASBMLRCCFGNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3.ClH/c1-6-3-4-8(5-7(6)2)12-9(10)11;/h3-5H,1-2H3,(H4,10,11,12);1H.
What are the key properties of 2-(3,4-dimethylphenyl)guanidine;hydrochloride?
2-(3,4-dimethylphenyl)guanidine;hydrochloride has a molecular weight of 199.69 g/mol, XLogP of 1.63, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenyl)guanidine;hydrochloride is sourced from PubChem (CID 52946613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).