1-butan-2-yl-1-(2-methoxyethyl)-2-methylguanidine

C9H21N3O — CID 62358412

IUPAC1-butan-2-yl-1-(2-methoxyethyl)-2-methylguanidine
SMILESCCC(C)N(CCOC)/C(N)=N/C
InChIInChI=1S/C9H21N3O/c1-5-8(2)12(6-7-13-4)9(10)11-3/h8H,5-7H2,1-4H3,(H2,10,11)
InChIKeyWQIOZOKXUJAGGA-UHFFFAOYSA-N
MW187.29 g/mol
LogP0.68
Rot. Bonds5

About 1-butan-2-yl-1-(2-methoxyethyl)-2-methylguanidine

1-butan-2-yl-1-(2-methoxyethyl)-2-methylguanidine (PubChem CID 62358412) has the molecular formula C9H21N3O and a molecular weight of 187.29 g/mol. Its IUPAC name is 1-butan-2-yl-1-(2-methoxyethyl)-2-methylguanidine.

Molecular Properties

Compound Name1-butan-2-yl-1-(2-methoxyethyl)-2-methylguanidine
PubChem CID62358412
Molecular FormulaC9H21N3O
Molecular Weight187.29 g/mol
Exact Mass187.17
IUPAC Name1-butan-2-yl-1-(2-methoxyethyl)-2-methylguanidine
SMILESCCC(C)N(CCOC)/C(N)=N/C
InChIInChI=1S/C9H21N3O/c1-5-8(2)12(6-7-13-4)9(10)11-3/h8H,5-7H2,1-4H3,(H2,10,11)
InChIKeyWQIOZOKXUJAGGA-UHFFFAOYSA-N
XLogP0.68
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.29
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-butan-2-yl-1-(2-methoxyethyl)-2-methylguanidine?
The IUPAC name of 1-butan-2-yl-1-(2-methoxyethyl)-2-methylguanidine (CID 62358412) is 1-butan-2-yl-1-(2-methoxyethyl)-2-methylguanidine.
What is the SMILES notation for 1-butan-2-yl-1-(2-methoxyethyl)-2-methylguanidine?
The canonical SMILES for 1-butan-2-yl-1-(2-methoxyethyl)-2-methylguanidine is CCC(C)N(CCOC)/C(N)=N/C.
What is the InChIKey of 1-butan-2-yl-1-(2-methoxyethyl)-2-methylguanidine?
The InChIKey is WQIOZOKXUJAGGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21N3O/c1-5-8(2)12(6-7-13-4)9(10)11-3/h8H,5-7H2,1-4H3,(H2,10,11).
What are the key properties of 1-butan-2-yl-1-(2-methoxyethyl)-2-methylguanidine?
1-butan-2-yl-1-(2-methoxyethyl)-2-methylguanidine has a molecular weight of 187.29 g/mol, XLogP of 0.68, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-1-(2-methoxyethyl)-2-methylguanidine is sourced from PubChem (CID 62358412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).