2-(2-ethylhexyl)guanidine

C9H21N3 — CID 3015408

IUPAC2-(2-ethylhexyl)guanidine
SMILESCCCCC(CC)CN=C(N)N
InChIInChI=1S/C9H21N3/c1-3-5-6-8(4-2)7-12-9(10)11/h8H,3-7H2,1-2H3,(H4,10,11,12)
InChIKeyLZAGBAMEMGMDQR-UHFFFAOYSA-N
MW171.29 g/mol
LogP1.48
Rot. Bonds6

About 2-(2-ethylhexyl)guanidine

2-(2-ethylhexyl)guanidine (PubChem CID 3015408) has the molecular formula C9H21N3 and a molecular weight of 171.29 g/mol. Its IUPAC name is 2-(2-ethylhexyl)guanidine.

Molecular Properties

Compound Name2-(2-ethylhexyl)guanidine
PubChem CID3015408
Molecular FormulaC9H21N3
Molecular Weight171.29 g/mol
Exact Mass171.17
IUPAC Name2-(2-ethylhexyl)guanidine
SMILESCCCCC(CC)CN=C(N)N
InChIInChI=1S/C9H21N3/c1-3-5-6-8(4-2)7-12-9(10)11/h8H,3-7H2,1-2H3,(H4,10,11,12)
InChIKeyLZAGBAMEMGMDQR-UHFFFAOYSA-N
XLogP1.48
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.29
LogP ≤ 51.48
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'}

Analyze 2-(2-ethylhexyl)guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylhexyl)guanidine?
The IUPAC name of 2-(2-ethylhexyl)guanidine (CID 3015408) is 2-(2-ethylhexyl)guanidine.
What is the SMILES notation for 2-(2-ethylhexyl)guanidine?
The canonical SMILES for 2-(2-ethylhexyl)guanidine is CCCCC(CC)CN=C(N)N.
What is the InChIKey of 2-(2-ethylhexyl)guanidine?
The InChIKey is LZAGBAMEMGMDQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21N3/c1-3-5-6-8(4-2)7-12-9(10)11/h8H,3-7H2,1-2H3,(H4,10,11,12).
What are the key properties of 2-(2-ethylhexyl)guanidine?
2-(2-ethylhexyl)guanidine has a molecular weight of 171.29 g/mol, XLogP of 1.48, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylhexyl)guanidine is sourced from PubChem (CID 3015408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).