2-[3-(3-ethylhexoxy)-2-hydroxypropyl]guanidine

C12H27N3O2 — CID 139814681

IUPAC2-[3-(3-ethylhexoxy)-2-hydroxypropyl]guanidine
SMILESCCCC(CC)CCOCC(O)CN=C(N)N
InChIInChI=1S/C12H27N3O2/c1-3-5-10(4-2)6-7-17-9-11(16)8-15-12(13)14/h10-11,16H,3-9H2,1-2H3,(H4,13,14,15)
InChIKeyRRMWCWYMQRYYKI-UHFFFAOYSA-N
MW245.37 g/mol
LogP0.85
Rot. Bonds10

About 2-[3-(3-ethylhexoxy)-2-hydroxypropyl]guanidine

2-[3-(3-ethylhexoxy)-2-hydroxypropyl]guanidine (PubChem CID 139814681) has the molecular formula C12H27N3O2 and a molecular weight of 245.37 g/mol. Its IUPAC name is 2-[3-(3-ethylhexoxy)-2-hydroxypropyl]guanidine.

Molecular Properties

Compound Name2-[3-(3-ethylhexoxy)-2-hydroxypropyl]guanidine
PubChem CID139814681
Molecular FormulaC12H27N3O2
Molecular Weight245.37 g/mol
Exact Mass245.21
IUPAC Name2-[3-(3-ethylhexoxy)-2-hydroxypropyl]guanidine
SMILESCCCC(CC)CCOCC(O)CN=C(N)N
InChIInChI=1S/C12H27N3O2/c1-3-5-10(4-2)6-7-17-9-11(16)8-15-12(13)14/h10-11,16H,3-9H2,1-2H3,(H4,13,14,15)
InChIKeyRRMWCWYMQRYYKI-UHFFFAOYSA-N
XLogP0.85
TPSA93.86 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-(3-ethylhexoxy)-2-hydroxypropyl]guanidine?
The IUPAC name of 2-[3-(3-ethylhexoxy)-2-hydroxypropyl]guanidine (CID 139814681) is 2-[3-(3-ethylhexoxy)-2-hydroxypropyl]guanidine.
What is the SMILES notation for 2-[3-(3-ethylhexoxy)-2-hydroxypropyl]guanidine?
The canonical SMILES for 2-[3-(3-ethylhexoxy)-2-hydroxypropyl]guanidine is CCCC(CC)CCOCC(O)CN=C(N)N.
What is the InChIKey of 2-[3-(3-ethylhexoxy)-2-hydroxypropyl]guanidine?
The InChIKey is RRMWCWYMQRYYKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N3O2/c1-3-5-10(4-2)6-7-17-9-11(16)8-15-12(13)14/h10-11,16H,3-9H2,1-2H3,(H4,13,14,15).
What are the key properties of 2-[3-(3-ethylhexoxy)-2-hydroxypropyl]guanidine?
2-[3-(3-ethylhexoxy)-2-hydroxypropyl]guanidine has a molecular weight of 245.37 g/mol, XLogP of 0.85, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-ethylhexoxy)-2-hydroxypropyl]guanidine is sourced from PubChem (CID 139814681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).