4-(3-morpholin-4-ium-4-ylpropyliminomethyl)phenol

C14H21N2O2+ — CID 2305947

IUPAC4-(3-morpholin-4-ium-4-ylpropyliminomethyl)phenol
SMILESOc1ccc(/C=N/CCC[NH+]2CCOCC2)cc1
InChIInChI=1S/C14H20N2O2/c17-14-4-2-13(3-5-14)12-15-6-1-7-16-8-10-18-11-9-16/h2-5,12,17H,1,6-11H2/p+1/b15-12+
InChIKeyIWVOEPZFLITVIP-NTCAYCPXSA-O
MW249.33 g/mol
LogP0.12
Rot. Bonds5

About 4-(3-morpholin-4-ium-4-ylpropyliminomethyl)phenol

4-(3-morpholin-4-ium-4-ylpropyliminomethyl)phenol (PubChem CID 2305947) has the molecular formula C14H21N2O2+ and a molecular weight of 249.33 g/mol. Its IUPAC name is 4-(3-morpholin-4-ium-4-ylpropyliminomethyl)phenol.

Molecular Properties

Compound Name4-(3-morpholin-4-ium-4-ylpropyliminomethyl)phenol
PubChem CID2305947
Molecular FormulaC14H21N2O2+
Molecular Weight249.33 g/mol
Exact Mass249.16
IUPAC Name4-(3-morpholin-4-ium-4-ylpropyliminomethyl)phenol
SMILESOc1ccc(/C=N/CCC[NH+]2CCOCC2)cc1
InChIInChI=1S/C14H20N2O2/c17-14-4-2-13(3-5-14)12-15-6-1-7-16-8-10-18-11-9-16/h2-5,12,17H,1,6-11H2/p+1/b15-12+
InChIKeyIWVOEPZFLITVIP-NTCAYCPXSA-O
XLogP0.12
TPSA46.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-morpholin-4-ium-4-ylpropyliminomethyl)phenol?
The IUPAC name of 4-(3-morpholin-4-ium-4-ylpropyliminomethyl)phenol (CID 2305947) is 4-(3-morpholin-4-ium-4-ylpropyliminomethyl)phenol.
What is the SMILES notation for 4-(3-morpholin-4-ium-4-ylpropyliminomethyl)phenol?
The canonical SMILES for 4-(3-morpholin-4-ium-4-ylpropyliminomethyl)phenol is Oc1ccc(/C=N/CCC[NH+]2CCOCC2)cc1.
What is the InChIKey of 4-(3-morpholin-4-ium-4-ylpropyliminomethyl)phenol?
The InChIKey is IWVOEPZFLITVIP-NTCAYCPXSA-O. The full InChI is InChI=1S/C14H20N2O2/c17-14-4-2-13(3-5-14)12-15-6-1-7-16-8-10-18-11-9-16/h2-5,12,17H,1,6-11H2/p+1/b15-12+.
What are the key properties of 4-(3-morpholin-4-ium-4-ylpropyliminomethyl)phenol?
4-(3-morpholin-4-ium-4-ylpropyliminomethyl)phenol has a molecular weight of 249.33 g/mol, XLogP of 0.12, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-morpholin-4-ium-4-ylpropyliminomethyl)phenol is sourced from PubChem (CID 2305947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).