1-butan-2-yl-2-[2-(3-methylbutoxy)ethyl]guanidine

C12H27N3O — CID 110920371

IUPAC1-butan-2-yl-2-[2-(3-methylbutoxy)ethyl]guanidine
SMILESCCC(C)N/C(N)=N/CCOCCC(C)C
InChIInChI=1S/C12H27N3O/c1-5-11(4)15-12(13)14-7-9-16-8-6-10(2)3/h10-11H,5-9H2,1-4H3,(H3,13,14,15)
InChIKeyUJJYFCDQSOTHIV-UHFFFAOYSA-N
MW229.37 g/mol
LogP1.75
Rot. Bonds8

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

1-butan-2-yl-2-[2-(3-methylbutoxy)ethyl]guanidine (PubChem CID 110920371) has the molecular formula C12H27N3O and a molecular weight of 229.37 g/mol. Its IUPAC name is 1-butan-2-yl-2-[2-(3-methylbutoxy)ethyl]guanidine.

Molecular Properties

Compound Name1-butan-2-yl-2-[2-(3-methylbutoxy)ethyl]guanidine
PubChem CID110920371
Molecular FormulaC12H27N3O
Molecular Weight229.37 g/mol
Exact Mass229.22
IUPAC Name1-butan-2-yl-2-[2-(3-methylbutoxy)ethyl]guanidine
SMILESCCC(C)N/C(N)=N/CCOCCC(C)C
InChIInChI=1S/C12H27N3O/c1-5-11(4)15-12(13)14-7-9-16-8-6-10(2)3/h10-11H,5-9H2,1-4H3,(H3,13,14,15)
InChIKeyUJJYFCDQSOTHIV-UHFFFAOYSA-N
XLogP1.75
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 ≤ 51.75
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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Related Compounds

2-[2-(3-methylbutoxy)ethyl]-1-prop-2-enylguanidine;hydroiodide
CID 136700125
1,3-diethyl-2-[2-(3-methylbutoxy)ethyl]guanidine
CID 110925969
1-(3-ethylphenyl)-2-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
CID 111074960
1-butan-2-yl-2-(6-methylsulfanylhexyl)guanidine
CID 110029262
1-butan-2-yl-2-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 110920553
1-(5-methylhexan-2-yl)-2-(2-methylpropyl)guanidine
CID 63925910
1-butan-2-yl-2-[3-(4-methoxyphenoxy)propyl]guanidine
CID 110921001
1-(4-hydroxybutan-2-yl)-2-propylguanidine
CID 83177933
1-butan-2-yl-2-(3-piperidin-1-ylbutyl)guanidine;hydroiodide
CID 110029355
3-[[amino-(butan-2-ylamino)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 110919216
1-(6-methylheptan-2-yl)-2-(3-methylsulfanylpropyl)guanidine;hydroiodide
CID 111767978
1-butan-2-yl-2-[3-(dipropylamino)propyl]guanidine;hydroiodide
CID 110935038

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-2-[2-(3-methylbutoxy)ethyl]guanidine?
The IUPAC name of 1-butan-2-yl-2-[2-(3-methylbutoxy)ethyl]guanidine (CID 110920371) is 1-butan-2-yl-2-[2-(3-methylbutoxy)ethyl]guanidine.
What is the SMILES notation for 1-butan-2-yl-2-[2-(3-methylbutoxy)ethyl]guanidine?
The canonical SMILES for 1-butan-2-yl-2-[2-(3-methylbutoxy)ethyl]guanidine is CCC(C)N/C(N)=N/CCOCCC(C)C.
What is the InChIKey of 1-butan-2-yl-2-[2-(3-methylbutoxy)ethyl]guanidine?
The InChIKey is UJJYFCDQSOTHIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N3O/c1-5-11(4)15-12(13)14-7-9-16-8-6-10(2)3/h10-11H,5-9H2,1-4H3,(H3,13,14,15).
What are the key properties of 1-butan-2-yl-2-[2-(3-methylbutoxy)ethyl]guanidine?
1-butan-2-yl-2-[2-(3-methylbutoxy)ethyl]guanidine has a molecular weight of 229.37 g/mol, XLogP of 1.75, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-2-[2-(3-methylbutoxy)ethyl]guanidine is sourced from PubChem (CID 110920371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).