1-N-ethyl-2-methyl-1-N-propylbenzene-1,4-diamine;methanesulfonamide

C13H25N3O2S — CID 70576933

IUPAC1-N-ethyl-2-methyl-1-N-propylbenzene-1,4-diamine;methanesulfonamide
SMILESCCCN(CC)c1ccc(N)cc1C.CS(N)(=O)=O
InChIInChI=1S/C12H20N2.CH5NO2S/c1-4-8-14(5-2)12-7-6-11(13)9-10(12)3;1-5(2,3)4/h6-7,9H,4-5,8,13H2,1-3H3;1H3,(H2,2,3,4)
InChIKeyVNXDYKPTXIIWCW-UHFFFAOYSA-N
MW287.43 g/mol
LogP1.72
Rot. Bonds4

About 1-N-ethyl-2-methyl-1-N-propylbenzene-1,4-diamine;methanesulfonamide

1-N-ethyl-2-methyl-1-N-propylbenzene-1,4-diamine;methanesulfonamide (PubChem CID 70576933) has the molecular formula C13H25N3O2S and a molecular weight of 287.43 g/mol. Its IUPAC name is 1-N-ethyl-2-methyl-1-N-propylbenzene-1,4-diamine;methanesulfonamide.

Molecular Properties

Compound Name1-N-ethyl-2-methyl-1-N-propylbenzene-1,4-diamine;methanesulfonamide
PubChem CID70576933
Molecular FormulaC13H25N3O2S
Molecular Weight287.43 g/mol
Exact Mass287.17
IUPAC Name1-N-ethyl-2-methyl-1-N-propylbenzene-1,4-diamine;methanesulfonamide
SMILESCCCN(CC)c1ccc(N)cc1C.CS(N)(=O)=O
InChIInChI=1S/C12H20N2.CH5NO2S/c1-4-8-14(5-2)12-7-6-11(13)9-10(12)3;1-5(2,3)4/h6-7,9H,4-5,8,13H2,1-3H3;1H3,(H2,2,3,4)
InChIKeyVNXDYKPTXIIWCW-UHFFFAOYSA-N
XLogP1.72
TPSA89.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 51.72
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 1-N-ethyl-2-methyl-1-N-propylbenzene-1,4-diamine;methanesulfonamide?
The IUPAC name of 1-N-ethyl-2-methyl-1-N-propylbenzene-1,4-diamine;methanesulfonamide (CID 70576933) is 1-N-ethyl-2-methyl-1-N-propylbenzene-1,4-diamine;methanesulfonamide.
What is the SMILES notation for 1-N-ethyl-2-methyl-1-N-propylbenzene-1,4-diamine;methanesulfonamide?
The canonical SMILES for 1-N-ethyl-2-methyl-1-N-propylbenzene-1,4-diamine;methanesulfonamide is CCCN(CC)c1ccc(N)cc1C.CS(N)(=O)=O.
What is the InChIKey of 1-N-ethyl-2-methyl-1-N-propylbenzene-1,4-diamine;methanesulfonamide?
The InChIKey is VNXDYKPTXIIWCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2.CH5NO2S/c1-4-8-14(5-2)12-7-6-11(13)9-10(12)3;1-5(2,3)4/h6-7,9H,4-5,8,13H2,1-3H3;1H3,(H2,2,3,4).
What are the key properties of 1-N-ethyl-2-methyl-1-N-propylbenzene-1,4-diamine;methanesulfonamide?
1-N-ethyl-2-methyl-1-N-propylbenzene-1,4-diamine;methanesulfonamide has a molecular weight of 287.43 g/mol, XLogP of 1.72, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-ethyl-2-methyl-1-N-propylbenzene-1,4-diamine;methanesulfonamide is sourced from PubChem (CID 70576933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).