1-hexyl-1-methylguanidine

C8H19N3 — CID 21218370

IUPAC1-hexyl-1-methylguanidine
SMILES[H]/N=C(\N)N(C)CCCCCC
InChIInChI=1S/C8H19N3/c1-3-4-5-6-7-11(2)8(9)10/h3-7H2,1-2H3,(H3,9,10)
InChIKeyOAAJWGVLMUICJE-UHFFFAOYSA-N
MW157.26 g/mol
LogP1.39
Rot. Bonds5

About 1-hexyl-1-methylguanidine

1-hexyl-1-methylguanidine (PubChem CID 21218370) has the molecular formula C8H19N3 and a molecular weight of 157.26 g/mol. Its IUPAC name is 1-hexyl-1-methylguanidine.

Molecular Properties

Compound Name1-hexyl-1-methylguanidine
PubChem CID21218370
Molecular FormulaC8H19N3
Molecular Weight157.26 g/mol
Exact Mass157.16
IUPAC Name1-hexyl-1-methylguanidine
SMILES[H]/N=C(\N)N(C)CCCCCC
InChIInChI=1S/C8H19N3/c1-3-4-5-6-7-11(2)8(9)10/h3-7H2,1-2H3,(H3,9,10)
InChIKeyOAAJWGVLMUICJE-UHFFFAOYSA-N
XLogP1.39
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.26
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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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Frequently Asked Questions

What is the IUPAC name of 1-hexyl-1-methylguanidine?
The IUPAC name of 1-hexyl-1-methylguanidine (CID 21218370) is 1-hexyl-1-methylguanidine.
What is the SMILES notation for 1-hexyl-1-methylguanidine?
The canonical SMILES for 1-hexyl-1-methylguanidine is [H]/N=C(\N)N(C)CCCCCC.
What is the InChIKey of 1-hexyl-1-methylguanidine?
The InChIKey is OAAJWGVLMUICJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19N3/c1-3-4-5-6-7-11(2)8(9)10/h3-7H2,1-2H3,(H3,9,10).
What are the key properties of 1-hexyl-1-methylguanidine?
1-hexyl-1-methylguanidine has a molecular weight of 157.26 g/mol, XLogP of 1.39, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-1-methylguanidine is sourced from PubChem (CID 21218370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).