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

C11H17Cl2N5 — CID 12498

IUPAC1-[amino-(4-chloroanilino)methylidene]-2-propan-2-ylguanidine;hydrochloride
SMILESCC(C)/N=C(\N)N=C(N)Nc1ccc(Cl)cc1.Cl
InChIInChI=1S/C11H16ClN5.ClH/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);1H
InChIKeySARMGXPVOFNNNG-UHFFFAOYSA-N
MW290.20 g/mol
LogP2.21
Rot. Bonds2

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

1-[amino-(4-chloroanilino)methylidene]-2-propan-2-ylguanidine;hydrochloride (PubChem CID 12498) has the molecular formula C11H17Cl2N5 and a molecular weight of 290.20 g/mol. Its IUPAC name is 1-[amino-(4-chloroanilino)methylidene]-2-propan-2-ylguanidine;hydrochloride.

Molecular Properties

Compound Name1-[amino-(4-chloroanilino)methylidene]-2-propan-2-ylguanidine;hydrochloride
PubChem CID12498
Molecular FormulaC11H17Cl2N5
Molecular Weight290.20 g/mol
Exact Mass289.09
IUPAC Name1-[amino-(4-chloroanilino)methylidene]-2-propan-2-ylguanidine;hydrochloride
SMILESCC(C)/N=C(\N)N=C(N)Nc1ccc(Cl)cc1.Cl
InChIInChI=1S/C11H16ClN5.ClH/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);1H
InChIKeySARMGXPVOFNNNG-UHFFFAOYSA-N
XLogP2.21
TPSA88.79 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.20
LogP ≤ 52.21
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;hydrochloride?
The IUPAC name of 1-[amino-(4-chloroanilino)methylidene]-2-propan-2-ylguanidine;hydrochloride (CID 12498) is 1-[amino-(4-chloroanilino)methylidene]-2-propan-2-ylguanidine;hydrochloride.
What is the SMILES notation for 1-[amino-(4-chloroanilino)methylidene]-2-propan-2-ylguanidine;hydrochloride?
The canonical SMILES for 1-[amino-(4-chloroanilino)methylidene]-2-propan-2-ylguanidine;hydrochloride is CC(C)/N=C(\N)N=C(N)Nc1ccc(Cl)cc1.Cl.
What is the InChIKey of 1-[amino-(4-chloroanilino)methylidene]-2-propan-2-ylguanidine;hydrochloride?
The InChIKey is SARMGXPVOFNNNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN5.ClH/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);1H.
What are the key properties of 1-[amino-(4-chloroanilino)methylidene]-2-propan-2-ylguanidine;hydrochloride?
1-[amino-(4-chloroanilino)methylidene]-2-propan-2-ylguanidine;hydrochloride has a molecular weight of 290.20 g/mol, XLogP of 2.21, 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;hydrochloride is sourced from PubChem (CID 12498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).