2-(3-hydroxypropyl)-1-octylguanidine

C12H27N3O — CID 111023662

IUPAC2-(3-hydroxypropyl)-1-octylguanidine
SMILESCCCCCCCCN/C(N)=N/CCCO
InChIInChI=1S/C12H27N3O/c1-2-3-4-5-6-7-9-14-12(13)15-10-8-11-16/h16H,2-11H2,1H3,(H3,13,14,15)
InChIKeyJGWUXWFAMARGPC-UHFFFAOYSA-N
MW229.37 g/mol
LogP1.63
Rot. Bonds10

About 2-(3-hydroxypropyl)-1-octylguanidine

2-(3-hydroxypropyl)-1-octylguanidine (PubChem CID 111023662) has the molecular formula C12H27N3O and a molecular weight of 229.37 g/mol. Its IUPAC name is 2-(3-hydroxypropyl)-1-octylguanidine.

Molecular Properties

Compound Name2-(3-hydroxypropyl)-1-octylguanidine
PubChem CID111023662
Molecular FormulaC12H27N3O
Molecular Weight229.37 g/mol
Exact Mass229.22
IUPAC Name2-(3-hydroxypropyl)-1-octylguanidine
SMILESCCCCCCCCN/C(N)=N/CCCO
InChIInChI=1S/C12H27N3O/c1-2-3-4-5-6-7-9-14-12(13)15-10-8-11-16/h16H,2-11H2,1H3,(H3,13,14,15)
InChIKeyJGWUXWFAMARGPC-UHFFFAOYSA-N
XLogP1.63
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.37
LogP ≤ 51.63
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-(3-hydroxypropyl)-1-octylguanidine?
The IUPAC name of 2-(3-hydroxypropyl)-1-octylguanidine (CID 111023662) is 2-(3-hydroxypropyl)-1-octylguanidine.
What is the SMILES notation for 2-(3-hydroxypropyl)-1-octylguanidine?
The canonical SMILES for 2-(3-hydroxypropyl)-1-octylguanidine is CCCCCCCCN/C(N)=N/CCCO.
What is the InChIKey of 2-(3-hydroxypropyl)-1-octylguanidine?
The InChIKey is JGWUXWFAMARGPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N3O/c1-2-3-4-5-6-7-9-14-12(13)15-10-8-11-16/h16H,2-11H2,1H3,(H3,13,14,15).
What are the key properties of 2-(3-hydroxypropyl)-1-octylguanidine?
2-(3-hydroxypropyl)-1-octylguanidine has a molecular weight of 229.37 g/mol, XLogP of 1.63, 10 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxypropyl)-1-octylguanidine is sourced from PubChem (CID 111023662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).