1-methyl-1-propylguanidine

C5H13N3 — CID 18614735

IUPAC1-methyl-1-propylguanidine
SMILES[H]/N=C(\N)N(C)CCC
InChIInChI=1S/C5H13N3/c1-3-4-8(2)5(6)7/h3-4H2,1-2H3,(H3,6,7)
InChIKeyHKOZDRYXZCSING-UHFFFAOYSA-N
MW115.18 g/mol
LogP0.22
Rot. Bonds2

About 1-methyl-1-propylguanidine

1-methyl-1-propylguanidine (PubChem CID 18614735) has the molecular formula C5H13N3 and a molecular weight of 115.18 g/mol. Its IUPAC name is 1-methyl-1-propylguanidine.

Molecular Properties

Compound Name1-methyl-1-propylguanidine
PubChem CID18614735
Molecular FormulaC5H13N3
Molecular Weight115.18 g/mol
Exact Mass115.11
IUPAC Name1-methyl-1-propylguanidine
SMILES[H]/N=C(\N)N(C)CCC
InChIInChI=1S/C5H13N3/c1-3-4-8(2)5(6)7/h3-4H2,1-2H3,(H3,6,7)
InChIKeyHKOZDRYXZCSING-UHFFFAOYSA-N
XLogP0.22
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.18
LogP ≤ 50.22
H-Bond Donors ≤ 52
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-methyl-1-propylguanidine?
The IUPAC name of 1-methyl-1-propylguanidine (CID 18614735) is 1-methyl-1-propylguanidine.
What is the SMILES notation for 1-methyl-1-propylguanidine?
The canonical SMILES for 1-methyl-1-propylguanidine is [H]/N=C(\N)N(C)CCC.
What is the InChIKey of 1-methyl-1-propylguanidine?
The InChIKey is HKOZDRYXZCSING-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13N3/c1-3-4-8(2)5(6)7/h3-4H2,1-2H3,(H3,6,7).
What are the key properties of 1-methyl-1-propylguanidine?
1-methyl-1-propylguanidine has a molecular weight of 115.18 g/mol, XLogP of 0.22, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-propylguanidine is sourced from PubChem (CID 18614735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).