3-amino-1-[3-(diethylamino)propyl]-1-ethyl-2-propan-2-ylguanidine

C13H31N5 — CID 102999157

IUPAC3-amino-1-[3-(diethylamino)propyl]-1-ethyl-2-propan-2-ylguanidine
SMILESCCN(CC)CCCN(CC)/C(=N\C(C)C)NN
InChIInChI=1S/C13H31N5/c1-6-17(7-2)10-9-11-18(8-3)13(16-14)15-12(4)5/h12H,6-11,14H2,1-5H3,(H,15,16)
InChIKeyOZBUVSLSXLXZRE-UHFFFAOYSA-N
MW257.43 g/mol
LogP1.27
Rot. Bonds8

About 3-amino-1-[3-(diethylamino)propyl]-1-ethyl-2-propan-2-ylguanidine

3-amino-1-[3-(diethylamino)propyl]-1-ethyl-2-propan-2-ylguanidine (PubChem CID 102999157) has the molecular formula C13H31N5 and a molecular weight of 257.43 g/mol. Its IUPAC name is 3-amino-1-[3-(diethylamino)propyl]-1-ethyl-2-propan-2-ylguanidine.

Molecular Properties

Compound Name3-amino-1-[3-(diethylamino)propyl]-1-ethyl-2-propan-2-ylguanidine
PubChem CID102999157
Molecular FormulaC13H31N5
Molecular Weight257.43 g/mol
Exact Mass257.26
IUPAC Name3-amino-1-[3-(diethylamino)propyl]-1-ethyl-2-propan-2-ylguanidine
SMILESCCN(CC)CCCN(CC)/C(=N\C(C)C)NN
InChIInChI=1S/C13H31N5/c1-6-17(7-2)10-9-11-18(8-3)13(16-14)15-12(4)5/h12H,6-11,14H2,1-5H3,(H,15,16)
InChIKeyOZBUVSLSXLXZRE-UHFFFAOYSA-N
XLogP1.27
TPSA56.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.43
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 3-amino-1-[3-(diethylamino)propyl]-1-ethyl-2-propan-2-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 3-amino-1-[3-(diethylamino)propyl]-1-ethyl-2-propan-2-ylguanidine?
The IUPAC name of 3-amino-1-[3-(diethylamino)propyl]-1-ethyl-2-propan-2-ylguanidine (CID 102999157) is 3-amino-1-[3-(diethylamino)propyl]-1-ethyl-2-propan-2-ylguanidine.
What is the SMILES notation for 3-amino-1-[3-(diethylamino)propyl]-1-ethyl-2-propan-2-ylguanidine?
The canonical SMILES for 3-amino-1-[3-(diethylamino)propyl]-1-ethyl-2-propan-2-ylguanidine is CCN(CC)CCCN(CC)/C(=N\C(C)C)NN.
What is the InChIKey of 3-amino-1-[3-(diethylamino)propyl]-1-ethyl-2-propan-2-ylguanidine?
The InChIKey is OZBUVSLSXLXZRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H31N5/c1-6-17(7-2)10-9-11-18(8-3)13(16-14)15-12(4)5/h12H,6-11,14H2,1-5H3,(H,15,16).
What are the key properties of 3-amino-1-[3-(diethylamino)propyl]-1-ethyl-2-propan-2-ylguanidine?
3-amino-1-[3-(diethylamino)propyl]-1-ethyl-2-propan-2-ylguanidine has a molecular weight of 257.43 g/mol, XLogP of 1.27, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[3-(diethylamino)propyl]-1-ethyl-2-propan-2-ylguanidine is sourced from PubChem (CID 102999157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).