3-amino-1-(3,5-dimethylphenyl)-1-methyl-2-propylguanidine

C13H22N4 — CID 116514372

IUPAC3-amino-1-(3,5-dimethylphenyl)-1-methyl-2-propylguanidine
SMILESCCC/N=C(\NN)N(C)c1cc(C)cc(C)c1
InChIInChI=1S/C13H22N4/c1-5-6-15-13(16-14)17(4)12-8-10(2)7-11(3)9-12/h7-9H,5-6,14H2,1-4H3,(H,15,16)
InChIKeyHBPKESDZDUYTEJ-UHFFFAOYSA-N
MW234.35 g/mol
LogP1.97
Rot. Bonds3

About 3-amino-1-(3,5-dimethylphenyl)-1-methyl-2-propylguanidine

3-amino-1-(3,5-dimethylphenyl)-1-methyl-2-propylguanidine (PubChem CID 116514372) has the molecular formula C13H22N4 and a molecular weight of 234.35 g/mol. Its IUPAC name is 3-amino-1-(3,5-dimethylphenyl)-1-methyl-2-propylguanidine.

Molecular Properties

Compound Name3-amino-1-(3,5-dimethylphenyl)-1-methyl-2-propylguanidine
PubChem CID116514372
Molecular FormulaC13H22N4
Molecular Weight234.35 g/mol
Exact Mass234.18
IUPAC Name3-amino-1-(3,5-dimethylphenyl)-1-methyl-2-propylguanidine
SMILESCCC/N=C(\NN)N(C)c1cc(C)cc(C)c1
InChIInChI=1S/C13H22N4/c1-5-6-15-13(16-14)17(4)12-8-10(2)7-11(3)9-12/h7-9H,5-6,14H2,1-4H3,(H,15,16)
InChIKeyHBPKESDZDUYTEJ-UHFFFAOYSA-N
XLogP1.97
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.35
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(3,5-dimethylphenyl)-1-methyl-2-propylguanidine?
The IUPAC name of 3-amino-1-(3,5-dimethylphenyl)-1-methyl-2-propylguanidine (CID 116514372) is 3-amino-1-(3,5-dimethylphenyl)-1-methyl-2-propylguanidine.
What is the SMILES notation for 3-amino-1-(3,5-dimethylphenyl)-1-methyl-2-propylguanidine?
The canonical SMILES for 3-amino-1-(3,5-dimethylphenyl)-1-methyl-2-propylguanidine is CCC/N=C(\NN)N(C)c1cc(C)cc(C)c1.
What is the InChIKey of 3-amino-1-(3,5-dimethylphenyl)-1-methyl-2-propylguanidine?
The InChIKey is HBPKESDZDUYTEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4/c1-5-6-15-13(16-14)17(4)12-8-10(2)7-11(3)9-12/h7-9H,5-6,14H2,1-4H3,(H,15,16).
What are the key properties of 3-amino-1-(3,5-dimethylphenyl)-1-methyl-2-propylguanidine?
3-amino-1-(3,5-dimethylphenyl)-1-methyl-2-propylguanidine has a molecular weight of 234.35 g/mol, XLogP of 1.97, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(3,5-dimethylphenyl)-1-methyl-2-propylguanidine is sourced from PubChem (CID 116514372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).