1-N'-(3-chloro-2-methylphenyl)-3-N'-methyl-2-methyliminopropanediimidamide

C12H16ClN5 — CID 143329492

IUPAC1-N'-(3-chloro-2-methylphenyl)-3-N'-methyl-2-methyliminopropanediimidamide
SMILESC/N=C(N)/C(=N\C)C(/N)=N/c1cccc(Cl)c1C
InChIInChI=1S/C12H16ClN5/c1-7-8(13)5-4-6-9(7)18-12(15)10(16-2)11(14)17-3/h4-6H,1-3H3,(H2,14,17)(H2,15,18)/b16-10+
InChIKeyZAYMFMGNCDUHCG-MHWRWJLKSA-N
MW265.75 g/mol
LogP1.69
Rot. Bonds3

About 1-N'-(3-chloro-2-methylphenyl)-3-N'-methyl-2-methyliminopropanediimidamide

1-N'-(3-chloro-2-methylphenyl)-3-N'-methyl-2-methyliminopropanediimidamide (PubChem CID 143329492) has the molecular formula C12H16ClN5 and a molecular weight of 265.75 g/mol. Its IUPAC name is 1-N'-(3-chloro-2-methylphenyl)-3-N'-methyl-2-methyliminopropanediimidamide.

Molecular Properties

Compound Name1-N'-(3-chloro-2-methylphenyl)-3-N'-methyl-2-methyliminopropanediimidamide
PubChem CID143329492
Molecular FormulaC12H16ClN5
Molecular Weight265.75 g/mol
Exact Mass265.11
IUPAC Name1-N'-(3-chloro-2-methylphenyl)-3-N'-methyl-2-methyliminopropanediimidamide
SMILESC/N=C(N)/C(=N\C)C(/N)=N/c1cccc(Cl)c1C
InChIInChI=1S/C12H16ClN5/c1-7-8(13)5-4-6-9(7)18-12(15)10(16-2)11(14)17-3/h4-6H,1-3H3,(H2,14,17)(H2,15,18)/b16-10+
InChIKeyZAYMFMGNCDUHCG-MHWRWJLKSA-N
XLogP1.69
TPSA89.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.75
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 1-N'-(3-chloro-2-methylphenyl)-3-N'-methyl-2-methyliminopropanediimidamide?
The IUPAC name of 1-N'-(3-chloro-2-methylphenyl)-3-N'-methyl-2-methyliminopropanediimidamide (CID 143329492) is 1-N'-(3-chloro-2-methylphenyl)-3-N'-methyl-2-methyliminopropanediimidamide.
What is the SMILES notation for 1-N'-(3-chloro-2-methylphenyl)-3-N'-methyl-2-methyliminopropanediimidamide?
The canonical SMILES for 1-N'-(3-chloro-2-methylphenyl)-3-N'-methyl-2-methyliminopropanediimidamide is C/N=C(N)/C(=N\C)C(/N)=N/c1cccc(Cl)c1C.
What is the InChIKey of 1-N'-(3-chloro-2-methylphenyl)-3-N'-methyl-2-methyliminopropanediimidamide?
The InChIKey is ZAYMFMGNCDUHCG-MHWRWJLKSA-N. The full InChI is InChI=1S/C12H16ClN5/c1-7-8(13)5-4-6-9(7)18-12(15)10(16-2)11(14)17-3/h4-6H,1-3H3,(H2,14,17)(H2,15,18)/b16-10+.
What are the key properties of 1-N'-(3-chloro-2-methylphenyl)-3-N'-methyl-2-methyliminopropanediimidamide?
1-N'-(3-chloro-2-methylphenyl)-3-N'-methyl-2-methyliminopropanediimidamide has a molecular weight of 265.75 g/mol, XLogP of 1.69, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-(3-chloro-2-methylphenyl)-3-N'-methyl-2-methyliminopropanediimidamide is sourced from PubChem (CID 143329492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).