1-(2-aminoethyl)-2-(3-methylbut-2-enyl)guanidine;bis(2,2,2-trifluoroacetic acid)

C12H20F6N4O4 — CID 24879369

IUPAC1-(2-aminoethyl)-2-(3-methylbut-2-enyl)guanidine;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)=CC/N=C(\N)NCCN.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C8H18N4.2C2HF3O2/c1-7(2)3-5-11-8(10)12-6-4-9;2*3-2(4,5)1(6)7/h3H,4-6,9H2,1-2H3,(H3,10,11,12);2*(H,6,7)
InChIKeyPJPPRIICAJMMNE-UHFFFAOYSA-N
MW398.30 g/mol
LogP1.08
Rot. Bonds4

About 1-(2-aminoethyl)-2-(3-methylbut-2-enyl)guanidine;bis(2,2,2-trifluoroacetic acid)

1-(2-aminoethyl)-2-(3-methylbut-2-enyl)guanidine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 24879369) has the molecular formula C12H20F6N4O4 and a molecular weight of 398.30 g/mol. Its IUPAC name is 1-(2-aminoethyl)-2-(3-methylbut-2-enyl)guanidine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-(2-aminoethyl)-2-(3-methylbut-2-enyl)guanidine;bis(2,2,2-trifluoroacetic acid)
PubChem CID24879369
Molecular FormulaC12H20F6N4O4
Molecular Weight398.30 g/mol
Exact Mass398.14
IUPAC Name1-(2-aminoethyl)-2-(3-methylbut-2-enyl)guanidine;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)=CC/N=C(\N)NCCN.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C8H18N4.2C2HF3O2/c1-7(2)3-5-11-8(10)12-6-4-9;2*3-2(4,5)1(6)7/h3H,4-6,9H2,1-2H3,(H3,10,11,12);2*(H,6,7)
InChIKeyPJPPRIICAJMMNE-UHFFFAOYSA-N
XLogP1.08
TPSA151.03 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.30
LogP ≤ 51.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-(2-aminoethyl)-2-(3-methylbut-2-enyl)guanidine;bis(2,2,2-trifluoroacetic acid) with MolForge

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

Launch Full Analysis

Related Compounds

1-(3-Aminopropyl)-2-(3-methylbut-2-enyl)guanidine;bis(2,2,2-trifluoroacetic acid)
CID 24879371
1-[4-(Diaminomethylideneamino)butyl]-2-(3-methylbut-2-enyl)guanidine;bis(2,2,2-trifluoroacetic acid)
CID 44221327
1-[3-(3-Aminopropylamino)propyl]-2-(3-methylbut-2-enyl)guanidine;bis(2,2,2-trifluoroacetic acid)
CID 44222463

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoethyl)-2-(3-methylbut-2-enyl)guanidine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-(2-aminoethyl)-2-(3-methylbut-2-enyl)guanidine;bis(2,2,2-trifluoroacetic acid) (CID 24879369) is 1-(2-aminoethyl)-2-(3-methylbut-2-enyl)guanidine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-(2-aminoethyl)-2-(3-methylbut-2-enyl)guanidine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-(2-aminoethyl)-2-(3-methylbut-2-enyl)guanidine;bis(2,2,2-trifluoroacetic acid) is CC(C)=CC/N=C(\N)NCCN.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(2-aminoethyl)-2-(3-methylbut-2-enyl)guanidine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is PJPPRIICAJMMNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N4.2C2HF3O2/c1-7(2)3-5-11-8(10)12-6-4-9;2*3-2(4,5)1(6)7/h3H,4-6,9H2,1-2H3,(H3,10,11,12);2*(H,6,7).
What are the key properties of 1-(2-aminoethyl)-2-(3-methylbut-2-enyl)guanidine;bis(2,2,2-trifluoroacetic acid)?
1-(2-aminoethyl)-2-(3-methylbut-2-enyl)guanidine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 398.30 g/mol, XLogP of 1.08, 4 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethyl)-2-(3-methylbut-2-enyl)guanidine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 24879369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).