1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-(3-methylbutyl)guanidine

C15H33N3O2 — CID 111494846

IUPAC1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-(3-methylbutyl)guanidine
SMILESCCCCOCCOCCN/C(=N\C)NCCC(C)C
InChIInChI=1S/C15H33N3O2/c1-5-6-10-19-12-13-20-11-9-18-15(16-4)17-8-7-14(2)3/h14H,5-13H2,1-4H3,(H2,16,17,18)
InChIKeyQPZRNIKRKIQWNM-UHFFFAOYSA-N
MW287.45 g/mol
LogP2.03
Rot. Bonds12

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

1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-(3-methylbutyl)guanidine (PubChem CID 111494846) has the molecular formula C15H33N3O2 and a molecular weight of 287.45 g/mol. Its IUPAC name is 1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-(3-methylbutyl)guanidine.

Molecular Properties

Compound Name1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-(3-methylbutyl)guanidine
PubChem CID111494846
Molecular FormulaC15H33N3O2
Molecular Weight287.45 g/mol
Exact Mass287.26
IUPAC Name1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-(3-methylbutyl)guanidine
SMILESCCCCOCCOCCN/C(=N\C)NCCC(C)C
InChIInChI=1S/C15H33N3O2/c1-5-6-10-19-12-13-20-11-9-18-15(16-4)17-8-7-14(2)3/h14H,5-13H2,1-4H3,(H2,16,17,18)
InChIKeyQPZRNIKRKIQWNM-UHFFFAOYSA-N
XLogP2.03
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.45
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-methyl-3-(5-methylhexan-2-yl)guanidine
CID 111499351
2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-(3-methylbutyl)guanidine
CID 110979385
1-butyl-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
CID 111151709
1-[2-(2-butoxyethoxy)ethyl]-3-(3-butoxypropyl)-2-methylguanidine;hydroiodide
CID 111499418
1-(2-butoxyethyl)-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine
CID 111717144
1-[2-(2-butoxyethoxy)ethyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 111491655
2-methyl-1-(3-methylbutyl)-3-[2-(2-methylpropoxy)ethyl]guanidine
CID 110977931
1-(3-butoxypropyl)-3-(2-ethoxyethyl)-2-methylguanidine
CID 111239303
1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine
CID 111971648
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine
CID 111494992
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine;hydroiodide
CID 111494991
1-(3-butoxypropyl)-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111240887

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-(3-methylbutyl)guanidine?
The IUPAC name of 1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-(3-methylbutyl)guanidine (CID 111494846) is 1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-(3-methylbutyl)guanidine.
What is the SMILES notation for 1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-(3-methylbutyl)guanidine?
The canonical SMILES for 1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-(3-methylbutyl)guanidine is CCCCOCCOCCN/C(=N\C)NCCC(C)C.
What is the InChIKey of 1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-(3-methylbutyl)guanidine?
The InChIKey is QPZRNIKRKIQWNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H33N3O2/c1-5-6-10-19-12-13-20-11-9-18-15(16-4)17-8-7-14(2)3/h14H,5-13H2,1-4H3,(H2,16,17,18).
What are the key properties of 1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-(3-methylbutyl)guanidine?
1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-(3-methylbutyl)guanidine has a molecular weight of 287.45 g/mol, XLogP of 2.03, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-(3-methylbutyl)guanidine is sourced from PubChem (CID 111494846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).