2-(3-methylbutyl)-1-[2-(2-methylpropoxy)ethyl]guanidine

C12H27N3O — CID 167118844

IUPAC2-(3-methylbutyl)-1-[2-(2-methylpropoxy)ethyl]guanidine
SMILESCC(C)CC/N=C(\N)NCCOCC(C)C
InChIInChI=1S/C12H27N3O/c1-10(2)5-6-14-12(13)15-7-8-16-9-11(3)4/h10-11H,5-9H2,1-4H3,(H3,13,14,15)
InChIKeyVFLXBNSPWLIYCG-UHFFFAOYSA-N
MW229.37 g/mol
LogP1.61
Rot. Bonds8

About 2-(3-methylbutyl)-1-[2-(2-methylpropoxy)ethyl]guanidine

2-(3-methylbutyl)-1-[2-(2-methylpropoxy)ethyl]guanidine (PubChem CID 167118844) has the molecular formula C12H27N3O and a molecular weight of 229.37 g/mol. Its IUPAC name is 2-(3-methylbutyl)-1-[2-(2-methylpropoxy)ethyl]guanidine.

Molecular Properties

Compound Name2-(3-methylbutyl)-1-[2-(2-methylpropoxy)ethyl]guanidine
PubChem CID167118844
Molecular FormulaC12H27N3O
Molecular Weight229.37 g/mol
Exact Mass229.22
IUPAC Name2-(3-methylbutyl)-1-[2-(2-methylpropoxy)ethyl]guanidine
SMILESCC(C)CC/N=C(\N)NCCOCC(C)C
InChIInChI=1S/C12H27N3O/c1-10(2)5-6-14-12(13)15-7-8-16-9-11(3)4/h10-11H,5-9H2,1-4H3,(H3,13,14,15)
InChIKeyVFLXBNSPWLIYCG-UHFFFAOYSA-N
XLogP1.61
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.37
LogP ≤ 51.61
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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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutyl)-1-[2-(2-methylpropoxy)ethyl]guanidine?
The IUPAC name of 2-(3-methylbutyl)-1-[2-(2-methylpropoxy)ethyl]guanidine (CID 167118844) is 2-(3-methylbutyl)-1-[2-(2-methylpropoxy)ethyl]guanidine.
What is the SMILES notation for 2-(3-methylbutyl)-1-[2-(2-methylpropoxy)ethyl]guanidine?
The canonical SMILES for 2-(3-methylbutyl)-1-[2-(2-methylpropoxy)ethyl]guanidine is CC(C)CC/N=C(\N)NCCOCC(C)C.
What is the InChIKey of 2-(3-methylbutyl)-1-[2-(2-methylpropoxy)ethyl]guanidine?
The InChIKey is VFLXBNSPWLIYCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N3O/c1-10(2)5-6-14-12(13)15-7-8-16-9-11(3)4/h10-11H,5-9H2,1-4H3,(H3,13,14,15).
What are the key properties of 2-(3-methylbutyl)-1-[2-(2-methylpropoxy)ethyl]guanidine?
2-(3-methylbutyl)-1-[2-(2-methylpropoxy)ethyl]guanidine has a molecular weight of 229.37 g/mol, XLogP of 1.61, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutyl)-1-[2-(2-methylpropoxy)ethyl]guanidine is sourced from PubChem (CID 167118844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).