1-imidazol-1-yl-1-propan-2-ylguanidine

C7H13N5 — CID 154313337

IUPAC1-imidazol-1-yl-1-propan-2-ylguanidine
SMILES[H]/N=C(\N)N(C(C)C)n1ccnc1
InChIInChI=1S/C7H13N5/c1-6(2)12(7(8)9)11-4-3-10-5-11/h3-6H,1-2H3,(H3,8,9)
InChIKeyJWWMJBQIULZHHH-UHFFFAOYSA-N
MW167.22 g/mol
LogP0.12
Rot. Bonds2

About 1-imidazol-1-yl-1-propan-2-ylguanidine

1-imidazol-1-yl-1-propan-2-ylguanidine (PubChem CID 154313337) has the molecular formula C7H13N5 and a molecular weight of 167.22 g/mol. Its IUPAC name is 1-imidazol-1-yl-1-propan-2-ylguanidine.

Molecular Properties

Compound Name1-imidazol-1-yl-1-propan-2-ylguanidine
PubChem CID154313337
Molecular FormulaC7H13N5
Molecular Weight167.22 g/mol
Exact Mass167.12
IUPAC Name1-imidazol-1-yl-1-propan-2-ylguanidine
SMILES[H]/N=C(\N)N(C(C)C)n1ccnc1
InChIInChI=1S/C7H13N5/c1-6(2)12(7(8)9)11-4-3-10-5-11/h3-6H,1-2H3,(H3,8,9)
InChIKeyJWWMJBQIULZHHH-UHFFFAOYSA-N
XLogP0.12
TPSA70.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.22
LogP ≤ 50.12
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-imidazol-1-yl-1-propan-2-ylguanidine?
The IUPAC name of 1-imidazol-1-yl-1-propan-2-ylguanidine (CID 154313337) is 1-imidazol-1-yl-1-propan-2-ylguanidine.
What is the SMILES notation for 1-imidazol-1-yl-1-propan-2-ylguanidine?
The canonical SMILES for 1-imidazol-1-yl-1-propan-2-ylguanidine is [H]/N=C(\N)N(C(C)C)n1ccnc1.
What is the InChIKey of 1-imidazol-1-yl-1-propan-2-ylguanidine?
The InChIKey is JWWMJBQIULZHHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N5/c1-6(2)12(7(8)9)11-4-3-10-5-11/h3-6H,1-2H3,(H3,8,9).
What are the key properties of 1-imidazol-1-yl-1-propan-2-ylguanidine?
1-imidazol-1-yl-1-propan-2-ylguanidine has a molecular weight of 167.22 g/mol, XLogP of 0.12, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-imidazol-1-yl-1-propan-2-ylguanidine is sourced from PubChem (CID 154313337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).