1-(5,5-dimethylhexyl)-3-(2-methoxy-2-methylpropyl)-2-methylguanidine

C15H33N3O — CID 111606417

IUPAC1-(5,5-dimethylhexyl)-3-(2-methoxy-2-methylpropyl)-2-methylguanidine
SMILESC/N=C(\NCCCCC(C)(C)C)NCC(C)(C)OC
InChIInChI=1S/C15H33N3O/c1-14(2,3)10-8-9-11-17-13(16-6)18-12-15(4,5)19-7/h8-12H2,1-7H3,(H2,16,17,18)
InChIKeyZXDOXGGZXJBXEC-UHFFFAOYSA-N
MW271.45 g/mol
LogP2.79
Rot. Bonds7

About 1-(5,5-dimethylhexyl)-3-(2-methoxy-2-methylpropyl)-2-methylguanidine

1-(5,5-dimethylhexyl)-3-(2-methoxy-2-methylpropyl)-2-methylguanidine (PubChem CID 111606417) has the molecular formula C15H33N3O and a molecular weight of 271.45 g/mol. Its IUPAC name is 1-(5,5-dimethylhexyl)-3-(2-methoxy-2-methylpropyl)-2-methylguanidine.

Molecular Properties

Compound Name1-(5,5-dimethylhexyl)-3-(2-methoxy-2-methylpropyl)-2-methylguanidine
PubChem CID111606417
Molecular FormulaC15H33N3O
Molecular Weight271.45 g/mol
Exact Mass271.26
IUPAC Name1-(5,5-dimethylhexyl)-3-(2-methoxy-2-methylpropyl)-2-methylguanidine
SMILESC/N=C(\NCCCCC(C)(C)C)NCC(C)(C)OC
InChIInChI=1S/C15H33N3O/c1-14(2,3)10-8-9-11-17-13(16-6)18-12-15(4,5)19-7/h8-12H2,1-7H3,(H2,16,17,18)
InChIKeyZXDOXGGZXJBXEC-UHFFFAOYSA-N
XLogP2.79
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.45
LogP ≤ 52.79
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-methoxy-2-methylpropyl)-3-(5-methoxypentyl)-2-methylguanidine;hydroiodide
CID 111607254
1-(2-methoxyethyl)-3-(2-methoxy-2-methylpropyl)-2-methylguanidine
CID 111605777
methyl 6-[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide
CID 111607172
1-(2-methoxy-2-methylpropyl)-2-methyl-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide
CID 111606954
ethyl 7-[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide
CID 111606744
1-[3-(cyclopropylmethoxy)propyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide
CID 111608226
1-(3-cyclopentyloxypropyl)-3-(2-methoxy-2-methylpropyl)-2-methylguanidine
CID 111607727
1-(5,5-dimethylhexyl)-2-methyl-3-prop-2-enylguanidine
CID 110982625
1-(2-methoxy-2-methylpropyl)-2-methyl-3-[2-(2-methylpropoxy)ethyl]guanidine
CID 111605965
1-(2-methoxy-2-methylpropyl)-2-methyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111605164
1-[3-[cyclohexyl(methyl)amino]propyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide
CID 111606650
1-(5,5-dimethylhexyl)-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111315930

Frequently Asked Questions

What is the IUPAC name of 1-(5,5-dimethylhexyl)-3-(2-methoxy-2-methylpropyl)-2-methylguanidine?
The IUPAC name of 1-(5,5-dimethylhexyl)-3-(2-methoxy-2-methylpropyl)-2-methylguanidine (CID 111606417) is 1-(5,5-dimethylhexyl)-3-(2-methoxy-2-methylpropyl)-2-methylguanidine.
What is the SMILES notation for 1-(5,5-dimethylhexyl)-3-(2-methoxy-2-methylpropyl)-2-methylguanidine?
The canonical SMILES for 1-(5,5-dimethylhexyl)-3-(2-methoxy-2-methylpropyl)-2-methylguanidine is C/N=C(\NCCCCC(C)(C)C)NCC(C)(C)OC.
What is the InChIKey of 1-(5,5-dimethylhexyl)-3-(2-methoxy-2-methylpropyl)-2-methylguanidine?
The InChIKey is ZXDOXGGZXJBXEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H33N3O/c1-14(2,3)10-8-9-11-17-13(16-6)18-12-15(4,5)19-7/h8-12H2,1-7H3,(H2,16,17,18).
What are the key properties of 1-(5,5-dimethylhexyl)-3-(2-methoxy-2-methylpropyl)-2-methylguanidine?
1-(5,5-dimethylhexyl)-3-(2-methoxy-2-methylpropyl)-2-methylguanidine has a molecular weight of 271.45 g/mol, XLogP of 2.79, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,5-dimethylhexyl)-3-(2-methoxy-2-methylpropyl)-2-methylguanidine is sourced from PubChem (CID 111606417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).