2-[2-(dimethylamino)-2-methylpropyl]-1-ethyl-3-hexylguanidine

C15H34N4 — CID 111161073

IUPAC2-[2-(dimethylamino)-2-methylpropyl]-1-ethyl-3-hexylguanidine
SMILESCCCCCCN/C(=N/CC(C)(C)N(C)C)NCC
InChIInChI=1S/C15H34N4/c1-7-9-10-11-12-17-14(16-8-2)18-13-15(3,4)19(5)6/h7-13H2,1-6H3,(H2,16,17,18)
InChIKeyRMTUMOHXTAOZRZ-UHFFFAOYSA-N
MW270.46 g/mol
LogP2.46
Rot. Bonds9

About 2-[2-(dimethylamino)-2-methylpropyl]-1-ethyl-3-hexylguanidine

2-[2-(dimethylamino)-2-methylpropyl]-1-ethyl-3-hexylguanidine (PubChem CID 111161073) has the molecular formula C15H34N4 and a molecular weight of 270.46 g/mol. Its IUPAC name is 2-[2-(dimethylamino)-2-methylpropyl]-1-ethyl-3-hexylguanidine.

Molecular Properties

Compound Name2-[2-(dimethylamino)-2-methylpropyl]-1-ethyl-3-hexylguanidine
PubChem CID111161073
Molecular FormulaC15H34N4
Molecular Weight270.46 g/mol
Exact Mass270.28
IUPAC Name2-[2-(dimethylamino)-2-methylpropyl]-1-ethyl-3-hexylguanidine
SMILESCCCCCCN/C(=N/CC(C)(C)N(C)C)NCC
InChIInChI=1S/C15H34N4/c1-7-9-10-11-12-17-14(16-8-2)18-13-15(3,4)19(5)6/h7-13H2,1-6H3,(H2,16,17,18)
InChIKeyRMTUMOHXTAOZRZ-UHFFFAOYSA-N
XLogP2.46
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.46
LogP ≤ 52.46
H-Bond Donors ≤ 52
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'}

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Related Compounds

1-[2-(2-butoxyethoxy)ethyl]-2-[2-(dimethylamino)-2-methylpropyl]-3-ethylguanidine
CID 111693560
1-butyl-2-[3-(dimethylamino)-2,2-dimethylpropyl]-3-ethylguanidine;hydroiodide
CID 111149385
2-[2-(dimethylamino)-2-methylpropyl]-1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111387254
1-[7-(dimethylamino)heptyl]-3-ethyl-2-pentylguanidine;hydroiodide
CID 111129406
2-[2-(dimethylamino)-2-methylpropyl]-1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111408424
1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-hexylguanidine
CID 111511216
2-[2-(dimethylamino)-2-methylpropyl]-1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]guanidine
CID 111399297
2-[2-(dimethylamino)-2-methylpropyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111354917
1-ethyl-3-hexyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine
CID 111658944
1,2,3-trihexylguanidine
CID 173050322
2-[2-(dimethylamino)-2-methylpropyl]-1-ethyl-3-[2-(1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 110996636
2-[2-(dimethylamino)-2-methylpropyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine
CID 109418550

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)-2-methylpropyl]-1-ethyl-3-hexylguanidine?
The IUPAC name of 2-[2-(dimethylamino)-2-methylpropyl]-1-ethyl-3-hexylguanidine (CID 111161073) is 2-[2-(dimethylamino)-2-methylpropyl]-1-ethyl-3-hexylguanidine.
What is the SMILES notation for 2-[2-(dimethylamino)-2-methylpropyl]-1-ethyl-3-hexylguanidine?
The canonical SMILES for 2-[2-(dimethylamino)-2-methylpropyl]-1-ethyl-3-hexylguanidine is CCCCCCN/C(=N/CC(C)(C)N(C)C)NCC.
What is the InChIKey of 2-[2-(dimethylamino)-2-methylpropyl]-1-ethyl-3-hexylguanidine?
The InChIKey is RMTUMOHXTAOZRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H34N4/c1-7-9-10-11-12-17-14(16-8-2)18-13-15(3,4)19(5)6/h7-13H2,1-6H3,(H2,16,17,18).
What are the key properties of 2-[2-(dimethylamino)-2-methylpropyl]-1-ethyl-3-hexylguanidine?
2-[2-(dimethylamino)-2-methylpropyl]-1-ethyl-3-hexylguanidine has a molecular weight of 270.46 g/mol, XLogP of 2.46, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)-2-methylpropyl]-1-ethyl-3-hexylguanidine is sourced from PubChem (CID 111161073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).