2-(4-aminobutyl)-1-prop-2-enylguanidine;dihydrochloride

C8H20Cl2N4 — CID 135939743

IUPAC2-(4-aminobutyl)-1-prop-2-enylguanidine;dihydrochloride
SMILESC=CCN/C(N)=N/CCCCN.Cl.Cl
InChIInChI=1S/C8H18N4.2ClH/c1-2-6-11-8(10)12-7-4-3-5-9;;/h2H,1,3-7,9H2,(H3,10,11,12);2*1H
InChIKeyWMPHWNFMBXYNIR-UHFFFAOYSA-N
MW243.18 g/mol
LogP0.66
Rot. Bonds6

About 2-(4-aminobutyl)-1-prop-2-enylguanidine;dihydrochloride

2-(4-aminobutyl)-1-prop-2-enylguanidine;dihydrochloride (PubChem CID 135939743) has the molecular formula C8H20Cl2N4 and a molecular weight of 243.18 g/mol. Its IUPAC name is 2-(4-aminobutyl)-1-prop-2-enylguanidine;dihydrochloride.

Molecular Properties

Compound Name2-(4-aminobutyl)-1-prop-2-enylguanidine;dihydrochloride
PubChem CID135939743
Molecular FormulaC8H20Cl2N4
Molecular Weight243.18 g/mol
Exact Mass242.11
IUPAC Name2-(4-aminobutyl)-1-prop-2-enylguanidine;dihydrochloride
SMILESC=CCN/C(N)=N/CCCCN.Cl.Cl
InChIInChI=1S/C8H18N4.2ClH/c1-2-6-11-8(10)12-7-4-3-5-9;;/h2H,1,3-7,9H2,(H3,10,11,12);2*1H
InChIKeyWMPHWNFMBXYNIR-UHFFFAOYSA-N
XLogP0.66
TPSA76.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.18
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-(4-aminobutyl)-1-prop-2-enylguanidine;dihydrochloride 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-(4-aminobutyl)-1-prop-2-enylguanidine;dihydrochloride?
The IUPAC name of 2-(4-aminobutyl)-1-prop-2-enylguanidine;dihydrochloride (CID 135939743) is 2-(4-aminobutyl)-1-prop-2-enylguanidine;dihydrochloride.
What is the SMILES notation for 2-(4-aminobutyl)-1-prop-2-enylguanidine;dihydrochloride?
The canonical SMILES for 2-(4-aminobutyl)-1-prop-2-enylguanidine;dihydrochloride is C=CCN/C(N)=N/CCCCN.Cl.Cl.
What is the InChIKey of 2-(4-aminobutyl)-1-prop-2-enylguanidine;dihydrochloride?
The InChIKey is WMPHWNFMBXYNIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N4.2ClH/c1-2-6-11-8(10)12-7-4-3-5-9;;/h2H,1,3-7,9H2,(H3,10,11,12);2*1H.
What are the key properties of 2-(4-aminobutyl)-1-prop-2-enylguanidine;dihydrochloride?
2-(4-aminobutyl)-1-prop-2-enylguanidine;dihydrochloride has a molecular weight of 243.18 g/mol, XLogP of 0.66, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminobutyl)-1-prop-2-enylguanidine;dihydrochloride is sourced from PubChem (CID 135939743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).