2-octylguanidine

C9H21N3 — CID 30622

IUPAC2-octylguanidine
SMILESCCCCCCCCN=C(N)N
InChIInChI=1S/C9H21N3/c1-2-3-4-5-6-7-8-12-9(10)11/h2-8H2,1H3,(H4,10,11,12)
InChIKeyXPYXSZDENRDLKD-UHFFFAOYSA-N
MW171.29 g/mol
LogP1.62
Rot. Bonds7

About 2-octylguanidine

2-octylguanidine (PubChem CID 30622) has the molecular formula C9H21N3 and a molecular weight of 171.29 g/mol. Its IUPAC name is 2-octylguanidine.

Molecular Properties

Compound Name2-octylguanidine
PubChem CID30622
Molecular FormulaC9H21N3
Molecular Weight171.29 g/mol
Exact Mass171.17
IUPAC Name2-octylguanidine
SMILESCCCCCCCCN=C(N)N
InChIInChI=1S/C9H21N3/c1-2-3-4-5-6-7-8-12-9(10)11/h2-8H2,1H3,(H4,10,11,12)
InChIKeyXPYXSZDENRDLKD-UHFFFAOYSA-N
XLogP1.62
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.29
LogP ≤ 51.62
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 2-octylguanidine?
The IUPAC name of 2-octylguanidine (CID 30622) is 2-octylguanidine.
What is the SMILES notation for 2-octylguanidine?
The canonical SMILES for 2-octylguanidine is CCCCCCCCN=C(N)N.
What is the InChIKey of 2-octylguanidine?
The InChIKey is XPYXSZDENRDLKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21N3/c1-2-3-4-5-6-7-8-12-9(10)11/h2-8H2,1H3,(H4,10,11,12).
What are the key properties of 2-octylguanidine?
2-octylguanidine has a molecular weight of 171.29 g/mol, XLogP of 1.62, 7 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octylguanidine is sourced from PubChem (CID 30622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).