4-(2,6-dimethylmorpholin-4-yl)-3-N-methylbenzene-1,3-diamine

C13H21N3O — CID 171774754

IUPAC4-(2,6-dimethylmorpholin-4-yl)-3-N-methylbenzene-1,3-diamine
SMILESCNc1cc(N)ccc1N1CC(C)OC(C)C1
InChIInChI=1S/C13H21N3O/c1-9-7-16(8-10(2)17-9)13-5-4-11(14)6-12(13)15-3/h4-6,9-10,15H,7-8,14H2,1-3H3
InChIKeyPEUBMLHSQXGQNV-UHFFFAOYSA-N
MW235.33 g/mol
LogP1.92
Rot. Bonds2

About 4-(2,6-dimethylmorpholin-4-yl)-3-N-methylbenzene-1,3-diamine

4-(2,6-dimethylmorpholin-4-yl)-3-N-methylbenzene-1,3-diamine (PubChem CID 171774754) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is 4-(2,6-dimethylmorpholin-4-yl)-3-N-methylbenzene-1,3-diamine.

Molecular Properties

Compound Name4-(2,6-dimethylmorpholin-4-yl)-3-N-methylbenzene-1,3-diamine
PubChem CID171774754
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name4-(2,6-dimethylmorpholin-4-yl)-3-N-methylbenzene-1,3-diamine
SMILESCNc1cc(N)ccc1N1CC(C)OC(C)C1
InChIInChI=1S/C13H21N3O/c1-9-7-16(8-10(2)17-9)13-5-4-11(14)6-12(13)15-3/h4-6,9-10,15H,7-8,14H2,1-3H3
InChIKeyPEUBMLHSQXGQNV-UHFFFAOYSA-N
XLogP1.92
TPSA50.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 51.92
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dimethylmorpholin-4-yl)-3-N-methylbenzene-1,3-diamine?
The IUPAC name of 4-(2,6-dimethylmorpholin-4-yl)-3-N-methylbenzene-1,3-diamine (CID 171774754) is 4-(2,6-dimethylmorpholin-4-yl)-3-N-methylbenzene-1,3-diamine.
What is the SMILES notation for 4-(2,6-dimethylmorpholin-4-yl)-3-N-methylbenzene-1,3-diamine?
The canonical SMILES for 4-(2,6-dimethylmorpholin-4-yl)-3-N-methylbenzene-1,3-diamine is CNc1cc(N)ccc1N1CC(C)OC(C)C1.
What is the InChIKey of 4-(2,6-dimethylmorpholin-4-yl)-3-N-methylbenzene-1,3-diamine?
The InChIKey is PEUBMLHSQXGQNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/c1-9-7-16(8-10(2)17-9)13-5-4-11(14)6-12(13)15-3/h4-6,9-10,15H,7-8,14H2,1-3H3.
What are the key properties of 4-(2,6-dimethylmorpholin-4-yl)-3-N-methylbenzene-1,3-diamine?
4-(2,6-dimethylmorpholin-4-yl)-3-N-methylbenzene-1,3-diamine has a molecular weight of 235.33 g/mol, XLogP of 1.92, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dimethylmorpholin-4-yl)-3-N-methylbenzene-1,3-diamine is sourced from PubChem (CID 171774754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).