1-N-methyl-1-N-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]benzene-1,2,4-triamine

C14H25N4O+ — CID 90022352

IUPAC1-N-methyl-1-N-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]benzene-1,2,4-triamine
SMILESCN(CC[N+]1(C)CCOCC1)c1ccc(N)cc1N
InChIInChI=1S/C14H25N4O/c1-17(14-4-3-12(15)11-13(14)16)5-6-18(2)7-9-19-10-8-18/h3-4,11H,5-10,15-16H2,1-2H3/q+1
InChIKeyFSBOYLHTBLRWBQ-UHFFFAOYSA-N
MW265.38 g/mol
LogP0.76
Rot. Bonds4

About 1-N-methyl-1-N-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]benzene-1,2,4-triamine

1-N-methyl-1-N-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]benzene-1,2,4-triamine (PubChem CID 90022352) has the molecular formula C14H25N4O+ and a molecular weight of 265.38 g/mol. Its IUPAC name is 1-N-methyl-1-N-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]benzene-1,2,4-triamine.

Molecular Properties

Compound Name1-N-methyl-1-N-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]benzene-1,2,4-triamine
PubChem CID90022352
Molecular FormulaC14H25N4O+
Molecular Weight265.38 g/mol
Exact Mass265.20
IUPAC Name1-N-methyl-1-N-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]benzene-1,2,4-triamine
SMILESCN(CC[N+]1(C)CCOCC1)c1ccc(N)cc1N
InChIInChI=1S/C14H25N4O/c1-17(14-4-3-12(15)11-13(14)16)5-6-18(2)7-9-19-10-8-18/h3-4,11H,5-10,15-16H2,1-2H3/q+1
InChIKeyFSBOYLHTBLRWBQ-UHFFFAOYSA-N
XLogP0.76
TPSA64.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N-methyl-1-N-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]benzene-1,2,4-triamine?
The IUPAC name of 1-N-methyl-1-N-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]benzene-1,2,4-triamine (CID 90022352) is 1-N-methyl-1-N-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]benzene-1,2,4-triamine.
What is the SMILES notation for 1-N-methyl-1-N-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]benzene-1,2,4-triamine?
The canonical SMILES for 1-N-methyl-1-N-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]benzene-1,2,4-triamine is CN(CC[N+]1(C)CCOCC1)c1ccc(N)cc1N.
What is the InChIKey of 1-N-methyl-1-N-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]benzene-1,2,4-triamine?
The InChIKey is FSBOYLHTBLRWBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N4O/c1-17(14-4-3-12(15)11-13(14)16)5-6-18(2)7-9-19-10-8-18/h3-4,11H,5-10,15-16H2,1-2H3/q+1.
What are the key properties of 1-N-methyl-1-N-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]benzene-1,2,4-triamine?
1-N-methyl-1-N-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]benzene-1,2,4-triamine has a molecular weight of 265.38 g/mol, XLogP of 0.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-methyl-1-N-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]benzene-1,2,4-triamine is sourced from PubChem (CID 90022352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).