1-[amino-(4-chloroanilino)methylidene]-2-(3-hydroxypropyl)guanidine

C11H16ClN5O — CID 70648810

IUPAC1-[amino-(4-chloroanilino)methylidene]-2-(3-hydroxypropyl)guanidine
SMILESNC(=N/C(N)=N/CCCO)Nc1ccc(Cl)cc1
InChIInChI=1S/C11H16ClN5O/c12-8-2-4-9(5-3-8)16-11(14)17-10(13)15-6-1-7-18/h2-5,18H,1,6-7H2,(H5,13,14,15,16,17)
InChIKeyODLDWDWIODLTPH-UHFFFAOYSA-N
MW269.74 g/mol
LogP0.76
Rot. Bonds4

About 1-[amino-(4-chloroanilino)methylidene]-2-(3-hydroxypropyl)guanidine

1-[amino-(4-chloroanilino)methylidene]-2-(3-hydroxypropyl)guanidine (PubChem CID 70648810) has the molecular formula C11H16ClN5O and a molecular weight of 269.74 g/mol. Its IUPAC name is 1-[amino-(4-chloroanilino)methylidene]-2-(3-hydroxypropyl)guanidine.

Molecular Properties

Compound Name1-[amino-(4-chloroanilino)methylidene]-2-(3-hydroxypropyl)guanidine
PubChem CID70648810
Molecular FormulaC11H16ClN5O
Molecular Weight269.74 g/mol
Exact Mass269.10
IUPAC Name1-[amino-(4-chloroanilino)methylidene]-2-(3-hydroxypropyl)guanidine
SMILESNC(=N/C(N)=N/CCCO)Nc1ccc(Cl)cc1
InChIInChI=1S/C11H16ClN5O/c12-8-2-4-9(5-3-8)16-11(14)17-10(13)15-6-1-7-18/h2-5,18H,1,6-7H2,(H5,13,14,15,16,17)
InChIKeyODLDWDWIODLTPH-UHFFFAOYSA-N
XLogP0.76
TPSA109.02 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.74
LogP ≤ 50.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine dichloride
CID 85066607
2-[2-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]ethyl]-1-[amino-(4-chloroanilino)methylidene]guanidine
CID 70500438
2-[6-[[amino-[[N'-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]carbamimidoyl]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine
CID 125287601
2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;phosphoric acid
CID 70657598
2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;formaldehyde;urea
CID 174805823
(1E)-1-[amino-(4-chloroanilino)methylidene]-2-hexylguanidine;hydrochloride
CID 45260161
2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;prop-1-ene
CID 70280608
2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;fluorophosphonic acid
CID 173070773
(1E)-2-[6-[[amino-[(E)-[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;2,3-dihydroxybutanedioic acid
CID 71487845
2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;2-chloroacetamide;4-chlorophenol
CID 174647774
(1E)-1-[amino-(4-chloroanilino)methylidene]-2-(2-phenylethyl)guanidine
CID 134125827
2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;2-methylprop-2-enoic acid;dihydrochloride
CID 68712256

Frequently Asked Questions

What is the IUPAC name of 1-[amino-(4-chloroanilino)methylidene]-2-(3-hydroxypropyl)guanidine?
The IUPAC name of 1-[amino-(4-chloroanilino)methylidene]-2-(3-hydroxypropyl)guanidine (CID 70648810) is 1-[amino-(4-chloroanilino)methylidene]-2-(3-hydroxypropyl)guanidine.
What is the SMILES notation for 1-[amino-(4-chloroanilino)methylidene]-2-(3-hydroxypropyl)guanidine?
The canonical SMILES for 1-[amino-(4-chloroanilino)methylidene]-2-(3-hydroxypropyl)guanidine is NC(=N/C(N)=N/CCCO)Nc1ccc(Cl)cc1.
What is the InChIKey of 1-[amino-(4-chloroanilino)methylidene]-2-(3-hydroxypropyl)guanidine?
The InChIKey is ODLDWDWIODLTPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN5O/c12-8-2-4-9(5-3-8)16-11(14)17-10(13)15-6-1-7-18/h2-5,18H,1,6-7H2,(H5,13,14,15,16,17).
What are the key properties of 1-[amino-(4-chloroanilino)methylidene]-2-(3-hydroxypropyl)guanidine?
1-[amino-(4-chloroanilino)methylidene]-2-(3-hydroxypropyl)guanidine has a molecular weight of 269.74 g/mol, XLogP of 0.76, 4 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino-(4-chloroanilino)methylidene]-2-(3-hydroxypropyl)guanidine is sourced from PubChem (CID 70648810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).