1-amino-3-(3-ethylpentan-2-yl)-2-methylguanidine

C9H22N4 — CID 104882215

IUPAC1-amino-3-(3-ethylpentan-2-yl)-2-methylguanidine
SMILESCCC(CC)C(C)N/C(=N/C)NN
InChIInChI=1S/C9H22N4/c1-5-8(6-2)7(3)12-9(11-4)13-10/h7-8H,5-6,10H2,1-4H3,(H2,11,12,13)
InChIKeyOPGMPLSJEJSFDD-UHFFFAOYSA-N
MW186.30 g/mol
LogP0.85
Rot. Bonds4

About 1-amino-3-(3-ethylpentan-2-yl)-2-methylguanidine

1-amino-3-(3-ethylpentan-2-yl)-2-methylguanidine (PubChem CID 104882215) has the molecular formula C9H22N4 and a molecular weight of 186.30 g/mol. Its IUPAC name is 1-amino-3-(3-ethylpentan-2-yl)-2-methylguanidine.

Molecular Properties

Compound Name1-amino-3-(3-ethylpentan-2-yl)-2-methylguanidine
PubChem CID104882215
Molecular FormulaC9H22N4
Molecular Weight186.30 g/mol
Exact Mass186.18
IUPAC Name1-amino-3-(3-ethylpentan-2-yl)-2-methylguanidine
SMILESCCC(CC)C(C)N/C(=N/C)NN
InChIInChI=1S/C9H22N4/c1-5-8(6-2)7(3)12-9(11-4)13-10/h7-8H,5-6,10H2,1-4H3,(H2,11,12,13)
InChIKeyOPGMPLSJEJSFDD-UHFFFAOYSA-N
XLogP0.85
TPSA62.44 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.30
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-amino-3-(3-ethylpentan-2-yl)-2-methylguanidine 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 1-amino-3-(3-ethylpentan-2-yl)-2-methylguanidine?
The IUPAC name of 1-amino-3-(3-ethylpentan-2-yl)-2-methylguanidine (CID 104882215) is 1-amino-3-(3-ethylpentan-2-yl)-2-methylguanidine.
What is the SMILES notation for 1-amino-3-(3-ethylpentan-2-yl)-2-methylguanidine?
The canonical SMILES for 1-amino-3-(3-ethylpentan-2-yl)-2-methylguanidine is CCC(CC)C(C)N/C(=N/C)NN.
What is the InChIKey of 1-amino-3-(3-ethylpentan-2-yl)-2-methylguanidine?
The InChIKey is OPGMPLSJEJSFDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H22N4/c1-5-8(6-2)7(3)12-9(11-4)13-10/h7-8H,5-6,10H2,1-4H3,(H2,11,12,13).
What are the key properties of 1-amino-3-(3-ethylpentan-2-yl)-2-methylguanidine?
1-amino-3-(3-ethylpentan-2-yl)-2-methylguanidine has a molecular weight of 186.30 g/mol, XLogP of 0.85, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(3-ethylpentan-2-yl)-2-methylguanidine is sourced from PubChem (CID 104882215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).