2-ethyl-1-methyl-1-pentan-3-ylguanidine

C9H21N3 — CID 62362319

IUPAC2-ethyl-1-methyl-1-pentan-3-ylguanidine
SMILESCC/N=C(\N)N(C)C(CC)CC
InChIInChI=1S/C9H21N3/c1-5-8(6-2)12(4)9(10)11-7-3/h8H,5-7H2,1-4H3,(H2,10,11)
InChIKeyNMULNLHPAMGQNV-UHFFFAOYSA-N
MW171.29 g/mol
LogP1.44
Rot. Bonds4

About 2-ethyl-1-methyl-1-pentan-3-ylguanidine

2-ethyl-1-methyl-1-pentan-3-ylguanidine (PubChem CID 62362319) has the molecular formula C9H21N3 and a molecular weight of 171.29 g/mol. Its IUPAC name is 2-ethyl-1-methyl-1-pentan-3-ylguanidine.

Molecular Properties

Compound Name2-ethyl-1-methyl-1-pentan-3-ylguanidine
PubChem CID62362319
Molecular FormulaC9H21N3
Molecular Weight171.29 g/mol
Exact Mass171.17
IUPAC Name2-ethyl-1-methyl-1-pentan-3-ylguanidine
SMILESCC/N=C(\N)N(C)C(CC)CC
InChIInChI=1S/C9H21N3/c1-5-8(6-2)12(4)9(10)11-7-3/h8H,5-7H2,1-4H3,(H2,10,11)
InChIKeyNMULNLHPAMGQNV-UHFFFAOYSA-N
XLogP1.44
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.29
LogP ≤ 51.44
H-Bond Donors ≤ 51
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-ethyl-1-methyl-1-pentan-3-ylguanidine 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-ethyl-1-methyl-1-pentan-3-ylguanidine?
The IUPAC name of 2-ethyl-1-methyl-1-pentan-3-ylguanidine (CID 62362319) is 2-ethyl-1-methyl-1-pentan-3-ylguanidine.
What is the SMILES notation for 2-ethyl-1-methyl-1-pentan-3-ylguanidine?
The canonical SMILES for 2-ethyl-1-methyl-1-pentan-3-ylguanidine is CC/N=C(\N)N(C)C(CC)CC.
What is the InChIKey of 2-ethyl-1-methyl-1-pentan-3-ylguanidine?
The InChIKey is NMULNLHPAMGQNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21N3/c1-5-8(6-2)12(4)9(10)11-7-3/h8H,5-7H2,1-4H3,(H2,10,11).
What are the key properties of 2-ethyl-1-methyl-1-pentan-3-ylguanidine?
2-ethyl-1-methyl-1-pentan-3-ylguanidine has a molecular weight of 171.29 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-methyl-1-pentan-3-ylguanidine is sourced from PubChem (CID 62362319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).