4-(4-methanidylpiperazin-4-ium-1-yl)phenol

C11H16N2O — CID 20756656

IUPAC4-(4-methanidylpiperazin-4-ium-1-yl)phenol
SMILES[CH2-][NH+]1CCN(c2ccc(O)cc2)CC1
InChIInChI=1S/C11H16N2O/c1-12-6-8-13(9-7-12)10-2-4-11(14)5-3-10/h2-5,12,14H,1,6-9H2
InChIKeyIJOIYORHYFWVBR-UHFFFAOYSA-N
MW192.26 g/mol
LogP-0.11
Rot. Bonds1

About 4-(4-methanidylpiperazin-4-ium-1-yl)phenol

4-(4-methanidylpiperazin-4-ium-1-yl)phenol (PubChem CID 20756656) has the molecular formula C11H16N2O and a molecular weight of 192.26 g/mol. Its IUPAC name is 4-(4-methanidylpiperazin-4-ium-1-yl)phenol.

Molecular Properties

Compound Name4-(4-methanidylpiperazin-4-ium-1-yl)phenol
PubChem CID20756656
Molecular FormulaC11H16N2O
Molecular Weight192.26 g/mol
Exact Mass192.13
IUPAC Name4-(4-methanidylpiperazin-4-ium-1-yl)phenol
SMILES[CH2-][NH+]1CCN(c2ccc(O)cc2)CC1
InChIInChI=1S/C11H16N2O/c1-12-6-8-13(9-7-12)10-2-4-11(14)5-3-10/h2-5,12,14H,1,6-9H2
InChIKeyIJOIYORHYFWVBR-UHFFFAOYSA-N
XLogP-0.11
TPSA27.91 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methanidylpiperazin-4-ium-1-yl)phenol?
The IUPAC name of 4-(4-methanidylpiperazin-4-ium-1-yl)phenol (CID 20756656) is 4-(4-methanidylpiperazin-4-ium-1-yl)phenol.
What is the SMILES notation for 4-(4-methanidylpiperazin-4-ium-1-yl)phenol?
The canonical SMILES for 4-(4-methanidylpiperazin-4-ium-1-yl)phenol is [CH2-][NH+]1CCN(c2ccc(O)cc2)CC1.
What is the InChIKey of 4-(4-methanidylpiperazin-4-ium-1-yl)phenol?
The InChIKey is IJOIYORHYFWVBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O/c1-12-6-8-13(9-7-12)10-2-4-11(14)5-3-10/h2-5,12,14H,1,6-9H2.
What are the key properties of 4-(4-methanidylpiperazin-4-ium-1-yl)phenol?
4-(4-methanidylpiperazin-4-ium-1-yl)phenol has a molecular weight of 192.26 g/mol, XLogP of -0.11, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methanidylpiperazin-4-ium-1-yl)phenol is sourced from PubChem (CID 20756656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).