1-(2-methoxyethyl)-2-(3-methylbutyl)guanidine

C9H21N3O — CID 155516360

IUPAC1-(2-methoxyethyl)-2-(3-methylbutyl)guanidine
SMILESCOCCN/C(N)=N/CCC(C)C
InChIInChI=1S/C9H21N3O/c1-8(2)4-5-11-9(10)12-6-7-13-3/h8H,4-7H2,1-3H3,(H3,10,11,12)
InChIKeyLZTNETVAASVUQT-UHFFFAOYSA-N
MW187.29 g/mol
LogP0.58
Rot. Bonds6

About 1-(2-methoxyethyl)-2-(3-methylbutyl)guanidine

1-(2-methoxyethyl)-2-(3-methylbutyl)guanidine (PubChem CID 155516360) has the molecular formula C9H21N3O and a molecular weight of 187.29 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-2-(3-methylbutyl)guanidine.

Molecular Properties

Compound Name1-(2-methoxyethyl)-2-(3-methylbutyl)guanidine
PubChem CID155516360
Molecular FormulaC9H21N3O
Molecular Weight187.29 g/mol
Exact Mass187.17
IUPAC Name1-(2-methoxyethyl)-2-(3-methylbutyl)guanidine
SMILESCOCCN/C(N)=N/CCC(C)C
InChIInChI=1S/C9H21N3O/c1-8(2)4-5-11-9(10)12-6-7-13-3/h8H,4-7H2,1-3H3,(H3,10,11,12)
InChIKeyLZTNETVAASVUQT-UHFFFAOYSA-N
XLogP0.58
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.29
LogP ≤ 50.58
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 1-(2-methoxyethyl)-2-(3-methylbutyl)guanidine?
The IUPAC name of 1-(2-methoxyethyl)-2-(3-methylbutyl)guanidine (CID 155516360) is 1-(2-methoxyethyl)-2-(3-methylbutyl)guanidine.
What is the SMILES notation for 1-(2-methoxyethyl)-2-(3-methylbutyl)guanidine?
The canonical SMILES for 1-(2-methoxyethyl)-2-(3-methylbutyl)guanidine is COCCN/C(N)=N/CCC(C)C.
What is the InChIKey of 1-(2-methoxyethyl)-2-(3-methylbutyl)guanidine?
The InChIKey is LZTNETVAASVUQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21N3O/c1-8(2)4-5-11-9(10)12-6-7-13-3/h8H,4-7H2,1-3H3,(H3,10,11,12).
What are the key properties of 1-(2-methoxyethyl)-2-(3-methylbutyl)guanidine?
1-(2-methoxyethyl)-2-(3-methylbutyl)guanidine has a molecular weight of 187.29 g/mol, XLogP of 0.58, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-2-(3-methylbutyl)guanidine is sourced from PubChem (CID 155516360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).