2-methyl-1-[2-(3-methylbutoxy)ethyl]guanidine

C9H21N3O — CID 62359936

IUPAC2-methyl-1-[2-(3-methylbutoxy)ethyl]guanidine
SMILESC/N=C(\N)NCCOCCC(C)C
InChIInChI=1S/C9H21N3O/c1-8(2)4-6-13-7-5-12-9(10)11-3/h8H,4-7H2,1-3H3,(H3,10,11,12)
InChIKeyVHEGGMQMCBYNHN-UHFFFAOYSA-N
MW187.29 g/mol
LogP0.58
Rot. Bonds6

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

2-methyl-1-[2-(3-methylbutoxy)ethyl]guanidine (PubChem CID 62359936) has the molecular formula C9H21N3O and a molecular weight of 187.29 g/mol. Its IUPAC name is 2-methyl-1-[2-(3-methylbutoxy)ethyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[2-(3-methylbutoxy)ethyl]guanidine
PubChem CID62359936
Molecular FormulaC9H21N3O
Molecular Weight187.29 g/mol
Exact Mass187.17
IUPAC Name2-methyl-1-[2-(3-methylbutoxy)ethyl]guanidine
SMILESC/N=C(\N)NCCOCCC(C)C
InChIInChI=1S/C9H21N3O/c1-8(2)4-6-13-7-5-12-9(10)11-3/h8H,4-7H2,1-3H3,(H3,10,11,12)
InChIKeyVHEGGMQMCBYNHN-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 2-methyl-1-[2-(3-methylbutoxy)ethyl]guanidine?
The IUPAC name of 2-methyl-1-[2-(3-methylbutoxy)ethyl]guanidine (CID 62359936) is 2-methyl-1-[2-(3-methylbutoxy)ethyl]guanidine.
What is the SMILES notation for 2-methyl-1-[2-(3-methylbutoxy)ethyl]guanidine?
The canonical SMILES for 2-methyl-1-[2-(3-methylbutoxy)ethyl]guanidine is C/N=C(\N)NCCOCCC(C)C.
What is the InChIKey of 2-methyl-1-[2-(3-methylbutoxy)ethyl]guanidine?
The InChIKey is VHEGGMQMCBYNHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21N3O/c1-8(2)4-6-13-7-5-12-9(10)11-3/h8H,4-7H2,1-3H3,(H3,10,11,12).
What are the key properties of 2-methyl-1-[2-(3-methylbutoxy)ethyl]guanidine?
2-methyl-1-[2-(3-methylbutoxy)ethyl]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 2-methyl-1-[2-(3-methylbutoxy)ethyl]guanidine is sourced from PubChem (CID 62359936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).