1-butyl-1-hydroxyguanidine

C5H13N3O — CID 55288777

IUPAC1-butyl-1-hydroxyguanidine
SMILES[H]/N=C(\N)N(O)CCCC
InChIInChI=1S/C5H13N3O/c1-2-3-4-8(9)5(6)7/h9H,2-4H2,1H3,(H3,6,7)
InChIKeyIIAJJJOOKGCUPG-UHFFFAOYSA-N
MW131.18 g/mol
LogP0.37
Rot. Bonds3

About 1-butyl-1-hydroxyguanidine

1-butyl-1-hydroxyguanidine (PubChem CID 55288777) has the molecular formula C5H13N3O and a molecular weight of 131.18 g/mol. Its IUPAC name is 1-butyl-1-hydroxyguanidine.

Molecular Properties

Compound Name1-butyl-1-hydroxyguanidine
PubChem CID55288777
Molecular FormulaC5H13N3O
Molecular Weight131.18 g/mol
Exact Mass131.11
IUPAC Name1-butyl-1-hydroxyguanidine
SMILES[H]/N=C(\N)N(O)CCCC
InChIInChI=1S/C5H13N3O/c1-2-3-4-8(9)5(6)7/h9H,2-4H2,1H3,(H3,6,7)
InChIKeyIIAJJJOOKGCUPG-UHFFFAOYSA-N
XLogP0.37
TPSA73.34 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.18
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-hydroxy-1-(13-oxotetradecyl)guanidine
CID 135039596
1-dodecyl-1-pentylguanidine
CID 88762865
1,1-didodecylguanidine
CID 23103902
1-amino-1-heptadecylguanidine
CID 141113274
1-amino-1-dodecylguanidine
CID 141286246
1,1-bis(butylsulfanyl)guanidine
CID 87544034
1,2-dibutyl-1-carbamimidoylguanidine
CID 71332601
3-[butyl(methyl)amino]propanimidamide
CID 24696065
acetic acid;1-dodecyl-1-methylguanidine
CID 23124067
acetic acid;1,1-dioctylguanidine
CID 71338115
N,N-dibutylbutanimidamide
CID 63175446
sodium 2-[carbamimidoyl(tridecyl)amino]acetate
CID 25029236

Frequently Asked Questions

What is the IUPAC name of 1-butyl-1-hydroxyguanidine?
The IUPAC name of 1-butyl-1-hydroxyguanidine (CID 55288777) is 1-butyl-1-hydroxyguanidine.
What is the SMILES notation for 1-butyl-1-hydroxyguanidine?
The canonical SMILES for 1-butyl-1-hydroxyguanidine is [H]/N=C(\N)N(O)CCCC.
What is the InChIKey of 1-butyl-1-hydroxyguanidine?
The InChIKey is IIAJJJOOKGCUPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13N3O/c1-2-3-4-8(9)5(6)7/h9H,2-4H2,1H3,(H3,6,7).
What are the key properties of 1-butyl-1-hydroxyguanidine?
1-butyl-1-hydroxyguanidine has a molecular weight of 131.18 g/mol, XLogP of 0.37, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1-hydroxyguanidine is sourced from PubChem (CID 55288777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).