2-(1-hydroxypropyl)guanidine

C4H11N3O — CID 57001276

IUPAC2-(1-hydroxypropyl)guanidine
SMILESCCC(O)N=C(N)N
InChIInChI=1S/C4H11N3O/c1-2-3(8)7-4(5)6/h3,8H,2H2,1H3,(H4,5,6,7)
InChIKeyJKNZZJAYQACQSD-UHFFFAOYSA-N
MW117.15 g/mol
LogP-1.01
Rot. Bonds2

About 2-(1-hydroxypropyl)guanidine

2-(1-hydroxypropyl)guanidine (PubChem CID 57001276) has the molecular formula C4H11N3O and a molecular weight of 117.15 g/mol. Its IUPAC name is 2-(1-hydroxypropyl)guanidine.

Molecular Properties

Compound Name2-(1-hydroxypropyl)guanidine
PubChem CID57001276
Molecular FormulaC4H11N3O
Molecular Weight117.15 g/mol
Exact Mass117.09
IUPAC Name2-(1-hydroxypropyl)guanidine
SMILESCCC(O)N=C(N)N
InChIInChI=1S/C4H11N3O/c1-2-3(8)7-4(5)6/h3,8H,2H2,1H3,(H4,5,6,7)
InChIKeyJKNZZJAYQACQSD-UHFFFAOYSA-N
XLogP-1.01
TPSA84.63 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.15
LogP ≤ 5-1.01
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxypropyl)guanidine?
The IUPAC name of 2-(1-hydroxypropyl)guanidine (CID 57001276) is 2-(1-hydroxypropyl)guanidine.
What is the SMILES notation for 2-(1-hydroxypropyl)guanidine?
The canonical SMILES for 2-(1-hydroxypropyl)guanidine is CCC(O)N=C(N)N.
What is the InChIKey of 2-(1-hydroxypropyl)guanidine?
The InChIKey is JKNZZJAYQACQSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11N3O/c1-2-3(8)7-4(5)6/h3,8H,2H2,1H3,(H4,5,6,7).
What are the key properties of 2-(1-hydroxypropyl)guanidine?
2-(1-hydroxypropyl)guanidine has a molecular weight of 117.15 g/mol, XLogP of -1.01, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxypropyl)guanidine is sourced from PubChem (CID 57001276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).