2-(4-hexoxyphenyl)guanidine

C13H21N3O — CID 3012615

IUPAC2-(4-hexoxyphenyl)guanidine
SMILESCCCCCCOc1ccc(N=C(N)N)cc1
InChIInChI=1S/C13H21N3O/c1-2-3-4-5-10-17-12-8-6-11(7-9-12)16-13(14)15/h6-9H,2-5,10H2,1H3,(H4,14,15,16)
InChIKeyAMXSRQWQNIJWTA-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.55
Rot. Bonds7

About 2-(4-hexoxyphenyl)guanidine

2-(4-hexoxyphenyl)guanidine (PubChem CID 3012615) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is 2-(4-hexoxyphenyl)guanidine.

Molecular Properties

Compound Name2-(4-hexoxyphenyl)guanidine
PubChem CID3012615
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name2-(4-hexoxyphenyl)guanidine
SMILESCCCCCCOc1ccc(N=C(N)N)cc1
InChIInChI=1S/C13H21N3O/c1-2-3-4-5-10-17-12-8-6-11(7-9-12)16-13(14)15/h6-9H,2-5,10H2,1H3,(H4,14,15,16)
InChIKeyAMXSRQWQNIJWTA-UHFFFAOYSA-N
XLogP2.55
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.55
H-Bond Donors ≤ 52
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-hexoxyphenyl)guanidine?
The IUPAC name of 2-(4-hexoxyphenyl)guanidine (CID 3012615) is 2-(4-hexoxyphenyl)guanidine.
What is the SMILES notation for 2-(4-hexoxyphenyl)guanidine?
The canonical SMILES for 2-(4-hexoxyphenyl)guanidine is CCCCCCOc1ccc(N=C(N)N)cc1.
What is the InChIKey of 2-(4-hexoxyphenyl)guanidine?
The InChIKey is AMXSRQWQNIJWTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/c1-2-3-4-5-10-17-12-8-6-11(7-9-12)16-13(14)15/h6-9H,2-5,10H2,1H3,(H4,14,15,16).
What are the key properties of 2-(4-hexoxyphenyl)guanidine?
2-(4-hexoxyphenyl)guanidine has a molecular weight of 235.33 g/mol, XLogP of 2.55, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hexoxyphenyl)guanidine is sourced from PubChem (CID 3012615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).