2-(4-hydroxybutyl)guanidine

C5H13N3O — CID 5317848

IUPAC2-(4-hydroxybutyl)guanidine
SMILESNC(N)=NCCCCO
InChIInChI=1S/C5H13N3O/c6-5(7)8-3-1-2-4-9/h9H,1-4H2,(H4,6,7,8)
InChIKeyFULLTSYFDLSFSF-UHFFFAOYSA-N
MW131.18 g/mol
LogP-0.97
Rot. Bonds4

About 2-(4-hydroxybutyl)guanidine

2-(4-hydroxybutyl)guanidine (PubChem CID 5317848) has the molecular formula C5H13N3O and a molecular weight of 131.18 g/mol. Its IUPAC name is 2-(4-hydroxybutyl)guanidine.

Molecular Properties

Compound Name2-(4-hydroxybutyl)guanidine
PubChem CID5317848
Molecular FormulaC5H13N3O
Molecular Weight131.18 g/mol
Exact Mass131.11
IUPAC Name2-(4-hydroxybutyl)guanidine
SMILESNC(N)=NCCCCO
InChIInChI=1S/C5H13N3O/c6-5(7)8-3-1-2-4-9/h9H,1-4H2,(H4,6,7,8)
InChIKeyFULLTSYFDLSFSF-UHFFFAOYSA-N
XLogP-0.97
TPSA84.63 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.18
LogP ≤ 5-0.97
H-Bond Donors ≤ 53
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-(4-hydroxybutyl)guanidine?
The IUPAC name of 2-(4-hydroxybutyl)guanidine (CID 5317848) is 2-(4-hydroxybutyl)guanidine.
What is the SMILES notation for 2-(4-hydroxybutyl)guanidine?
The canonical SMILES for 2-(4-hydroxybutyl)guanidine is NC(N)=NCCCCO.
What is the InChIKey of 2-(4-hydroxybutyl)guanidine?
The InChIKey is FULLTSYFDLSFSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13N3O/c6-5(7)8-3-1-2-4-9/h9H,1-4H2,(H4,6,7,8).
What are the key properties of 2-(4-hydroxybutyl)guanidine?
2-(4-hydroxybutyl)guanidine has a molecular weight of 131.18 g/mol, XLogP of -0.97, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxybutyl)guanidine is sourced from PubChem (CID 5317848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).