1,2-dimethyl-3-(2-methylpropyl)-1-pent-4-enylguanidine

C12H25N3 — CID 109495993

IUPAC1,2-dimethyl-3-(2-methylpropyl)-1-pent-4-enylguanidine
SMILESC=CCCCN(C)/C(=N/C)NCC(C)C
InChIInChI=1S/C12H25N3/c1-6-7-8-9-15(5)12(13-4)14-10-11(2)3/h6,11H,1,7-10H2,2-5H3,(H,13,14)
InChIKeyZOLHDEBOMFLVKT-UHFFFAOYSA-N
MW211.35 g/mol
LogP2.12
Rot. Bonds6

About 1,2-dimethyl-3-(2-methylpropyl)-1-pent-4-enylguanidine

1,2-dimethyl-3-(2-methylpropyl)-1-pent-4-enylguanidine (PubChem CID 109495993) has the molecular formula C12H25N3 and a molecular weight of 211.35 g/mol. Its IUPAC name is 1,2-dimethyl-3-(2-methylpropyl)-1-pent-4-enylguanidine.

Molecular Properties

Compound Name1,2-dimethyl-3-(2-methylpropyl)-1-pent-4-enylguanidine
PubChem CID109495993
Molecular FormulaC12H25N3
Molecular Weight211.35 g/mol
Exact Mass211.20
IUPAC Name1,2-dimethyl-3-(2-methylpropyl)-1-pent-4-enylguanidine
SMILESC=CCCCN(C)/C(=N/C)NCC(C)C
InChIInChI=1S/C12H25N3/c1-6-7-8-9-15(5)12(13-4)14-10-11(2)3/h6,11H,1,7-10H2,2-5H3,(H,13,14)
InChIKeyZOLHDEBOMFLVKT-UHFFFAOYSA-N
XLogP2.12
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.35
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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'}

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Related Compounds

1-(4-Aminobutyl)-3-but-3-en-1-ylguanidine
CID 137234568
N,N'-diisopentenylguanidine
CID 91369226
1,2,3-Tris(3-methylbut-3-enyl)guanidine
CID 91504539
3-Ethyl-2-(3-fluoropropyl)-1-hept-6-enyl-1-methylguanidine
CID 109484011
3-(3-Fluoropropyl)-1-hept-6-enyl-1,2-dimethylguanidine
CID 109484401
3-Ethyl-1-methyl-1-pent-4-enyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109496212
3-Ethyl-1-methyl-1-pent-4-enyl-2-(3,3,3-trifluoropropyl)guanidine
CID 109496213
3-Ethyl-1-methyl-1-pent-4-enyl-2-(5,5,5-trifluoropentyl)guanidine
CID 109496894
1,2-Dimethyl-1-pent-4-enyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109497267
1,2-Dimethyl-1-pent-4-enyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109497268
2-(2,2-Difluoroethyl)-3-ethyl-1-methyl-1-pent-4-enylguanidine
CID 109497288
3-(2,2-Difluoroethyl)-1,2-dimethyl-1-pent-4-enylguanidine
CID 109497790

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-3-(2-methylpropyl)-1-pent-4-enylguanidine?
The IUPAC name of 1,2-dimethyl-3-(2-methylpropyl)-1-pent-4-enylguanidine (CID 109495993) is 1,2-dimethyl-3-(2-methylpropyl)-1-pent-4-enylguanidine.
What is the SMILES notation for 1,2-dimethyl-3-(2-methylpropyl)-1-pent-4-enylguanidine?
The canonical SMILES for 1,2-dimethyl-3-(2-methylpropyl)-1-pent-4-enylguanidine is C=CCCCN(C)/C(=N/C)NCC(C)C.
What is the InChIKey of 1,2-dimethyl-3-(2-methylpropyl)-1-pent-4-enylguanidine?
The InChIKey is ZOLHDEBOMFLVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3/c1-6-7-8-9-15(5)12(13-4)14-10-11(2)3/h6,11H,1,7-10H2,2-5H3,(H,13,14).
What are the key properties of 1,2-dimethyl-3-(2-methylpropyl)-1-pent-4-enylguanidine?
1,2-dimethyl-3-(2-methylpropyl)-1-pent-4-enylguanidine has a molecular weight of 211.35 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3-(2-methylpropyl)-1-pent-4-enylguanidine is sourced from PubChem (CID 109495993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).