2,3-diamino-4-[1-(dimethylamino)ethyl]-N-methylbenzamide

C12H20N4O — CID 67872749

IUPAC2,3-diamino-4-[1-(dimethylamino)ethyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(C(C)N(C)C)c(N)c1N
InChIInChI=1S/C12H20N4O/c1-7(16(3)4)8-5-6-9(12(17)15-2)11(14)10(8)13/h5-7H,13-14H2,1-4H3,(H,15,17)
InChIKeyKMLGLHMUPXILRT-UHFFFAOYSA-N
MW236.32 g/mol
LogP0.83
Rot. Bonds3

About 2,3-diamino-4-[1-(dimethylamino)ethyl]-N-methylbenzamide

2,3-diamino-4-[1-(dimethylamino)ethyl]-N-methylbenzamide (PubChem CID 67872749) has the molecular formula C12H20N4O and a molecular weight of 236.32 g/mol. Its IUPAC name is 2,3-diamino-4-[1-(dimethylamino)ethyl]-N-methylbenzamide.

Molecular Properties

Compound Name2,3-diamino-4-[1-(dimethylamino)ethyl]-N-methylbenzamide
PubChem CID67872749
Molecular FormulaC12H20N4O
Molecular Weight236.32 g/mol
Exact Mass236.16
IUPAC Name2,3-diamino-4-[1-(dimethylamino)ethyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(C(C)N(C)C)c(N)c1N
InChIInChI=1S/C12H20N4O/c1-7(16(3)4)8-5-6-9(12(17)15-2)11(14)10(8)13/h5-7H,13-14H2,1-4H3,(H,15,17)
InChIKeyKMLGLHMUPXILRT-UHFFFAOYSA-N
XLogP0.83
TPSA84.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.32
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-diamino-4-[1-(dimethylamino)ethyl]-N-methylbenzamide?
The IUPAC name of 2,3-diamino-4-[1-(dimethylamino)ethyl]-N-methylbenzamide (CID 67872749) is 2,3-diamino-4-[1-(dimethylamino)ethyl]-N-methylbenzamide.
What is the SMILES notation for 2,3-diamino-4-[1-(dimethylamino)ethyl]-N-methylbenzamide?
The canonical SMILES for 2,3-diamino-4-[1-(dimethylamino)ethyl]-N-methylbenzamide is CNC(=O)c1ccc(C(C)N(C)C)c(N)c1N.
What is the InChIKey of 2,3-diamino-4-[1-(dimethylamino)ethyl]-N-methylbenzamide?
The InChIKey is KMLGLHMUPXILRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O/c1-7(16(3)4)8-5-6-9(12(17)15-2)11(14)10(8)13/h5-7H,13-14H2,1-4H3,(H,15,17).
What are the key properties of 2,3-diamino-4-[1-(dimethylamino)ethyl]-N-methylbenzamide?
2,3-diamino-4-[1-(dimethylamino)ethyl]-N-methylbenzamide has a molecular weight of 236.32 g/mol, XLogP of 0.83, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diamino-4-[1-(dimethylamino)ethyl]-N-methylbenzamide is sourced from PubChem (CID 67872749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).