1-[amino-(4-chloroanilino)methylidene]-2-propan-2-ylguanidine

C11H16ClN5 — CID 4923

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IUPAC1-[amino-(4-chloroanilino)methylidene]-2-propan-2-ylguanidine
SMILESCC(C)/N=C(\N)N=C(N)Nc1ccc(Cl)cc1
InChIInChI=1S/C11H16ClN5/c1-7(2)15-10(13)17-11(14)16-9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H5,13,14,15,16,17)
InChIKeySSOLNOMRVKKSON-UHFFFAOYSA-N
MW253.74 g/mol
LogP1.79
Rot. Bonds2

About 1-[amino-(4-chloroanilino)methylidene]-2-propan-2-ylguanidine

1-[amino-(4-chloroanilino)methylidene]-2-propan-2-ylguanidine (PubChem CID 4923) has the molecular formula C11H16ClN5 and a molecular weight of 253.74 g/mol. Its IUPAC name is 1-[amino-(4-chloroanilino)methylidene]-2-propan-2-ylguanidine.

Molecular Properties

Compound Name1-[amino-(4-chloroanilino)methylidene]-2-propan-2-ylguanidine
PubChem CID4923
Molecular FormulaC11H16ClN5
Molecular Weight253.74 g/mol
Exact Mass253.11
IUPAC Name1-[amino-(4-chloroanilino)methylidene]-2-propan-2-ylguanidine
SMILESCC(C)/N=C(\N)N=C(N)Nc1ccc(Cl)cc1
InChIInChI=1S/C11H16ClN5/c1-7(2)15-10(13)17-11(14)16-9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H5,13,14,15,16,17)
InChIKeySSOLNOMRVKKSON-UHFFFAOYSA-N
XLogP1.79
TPSA88.79 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.74
LogP ≤ 51.79
H-Bond Donors ≤ 53
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 1-[amino-(4-chloroanilino)methylidene]-2-propan-2-ylguanidine?
The IUPAC name of 1-[amino-(4-chloroanilino)methylidene]-2-propan-2-ylguanidine (CID 4923) is 1-[amino-(4-chloroanilino)methylidene]-2-propan-2-ylguanidine.
What is the SMILES notation for 1-[amino-(4-chloroanilino)methylidene]-2-propan-2-ylguanidine?
The canonical SMILES for 1-[amino-(4-chloroanilino)methylidene]-2-propan-2-ylguanidine is CC(C)/N=C(\N)N=C(N)Nc1ccc(Cl)cc1.
What is the InChIKey of 1-[amino-(4-chloroanilino)methylidene]-2-propan-2-ylguanidine?
The InChIKey is SSOLNOMRVKKSON-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN5/c1-7(2)15-10(13)17-11(14)16-9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H5,13,14,15,16,17).
What are the key properties of 1-[amino-(4-chloroanilino)methylidene]-2-propan-2-ylguanidine?
1-[amino-(4-chloroanilino)methylidene]-2-propan-2-ylguanidine has a molecular weight of 253.74 g/mol, XLogP of 1.79, 2 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino-(4-chloroanilino)methylidene]-2-propan-2-ylguanidine is sourced from PubChem (CID 4923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).