3-[[amino-(4-methylanilino)methylidene]amino]-N,N-dimethylpropanamide

C13H20N4O — CID 111068206

IUPAC3-[[amino-(4-methylanilino)methylidene]amino]-N,N-dimethylpropanamide
SMILESCc1ccc(N/C(N)=N/CCC(=O)N(C)C)cc1
InChIInChI=1S/C13H20N4O/c1-10-4-6-11(7-5-10)16-13(14)15-9-8-12(18)17(2)3/h4-7H,8-9H2,1-3H3,(H3,14,15,16)
InChIKeyPJXYANUDQDTEJB-UHFFFAOYSA-N
MW248.33 g/mol
LogP1.20
Rot. Bonds4

About 3-[[amino-(4-methylanilino)methylidene]amino]-N,N-dimethylpropanamide

3-[[amino-(4-methylanilino)methylidene]amino]-N,N-dimethylpropanamide (PubChem CID 111068206) has the molecular formula C13H20N4O and a molecular weight of 248.33 g/mol. Its IUPAC name is 3-[[amino-(4-methylanilino)methylidene]amino]-N,N-dimethylpropanamide.

Molecular Properties

Compound Name3-[[amino-(4-methylanilino)methylidene]amino]-N,N-dimethylpropanamide
PubChem CID111068206
Molecular FormulaC13H20N4O
Molecular Weight248.33 g/mol
Exact Mass248.16
IUPAC Name3-[[amino-(4-methylanilino)methylidene]amino]-N,N-dimethylpropanamide
SMILESCc1ccc(N/C(N)=N/CCC(=O)N(C)C)cc1
InChIInChI=1S/C13H20N4O/c1-10-4-6-11(7-5-10)16-13(14)15-9-8-12(18)17(2)3/h4-7H,8-9H2,1-3H3,(H3,14,15,16)
InChIKeyPJXYANUDQDTEJB-UHFFFAOYSA-N
XLogP1.20
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[[amino-(3-methylanilino)methylidene]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111068179
3-[[amino-(3-propan-2-ylanilino)methylidene]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111068232
2-[7-(dimethylamino)heptyl]-1-(4-methylphenyl)guanidine
CID 111084897
methyl 7-[[amino-(4-methylanilino)methylidene]amino]heptanoate
CID 111040549
1-(4-methylphenyl)-2-(2-sulfamoylethyl)guanidine
CID 111046601
2-[2-[benzyl(methyl)amino]ethyl]-1-(4-methylphenyl)guanidine
CID 111078721
3-[[amino-(3,5-dimethylanilino)methylidene]amino]-N,N-diethylpropanamide
CID 111054577
2-[2-[4-(dimethylamino)phenyl]ethyl]-1-(4-methylphenyl)guanidine
CID 111089141
2-[3-[ethylsulfonyl(methyl)amino]propyl]-1-(4-methylphenyl)guanidine;hydroiodide
CID 111066380
2-[2-(4-ethylphenyl)ethyl]-1-(4-methylphenyl)guanidine;hydroiodide
CID 111802723
2-[[amino-(4-methylanilino)methylidene]amino]-N-phenylacetamide
CID 111073641
3-[[amino-(5,6,7,8-tetrahydronaphthalen-1-ylamino)methylidene]amino]-N,N-dimethylpropanamide
CID 111721263

Frequently Asked Questions

What is the IUPAC name of 3-[[amino-(4-methylanilino)methylidene]amino]-N,N-dimethylpropanamide?
The IUPAC name of 3-[[amino-(4-methylanilino)methylidene]amino]-N,N-dimethylpropanamide (CID 111068206) is 3-[[amino-(4-methylanilino)methylidene]amino]-N,N-dimethylpropanamide.
What is the SMILES notation for 3-[[amino-(4-methylanilino)methylidene]amino]-N,N-dimethylpropanamide?
The canonical SMILES for 3-[[amino-(4-methylanilino)methylidene]amino]-N,N-dimethylpropanamide is Cc1ccc(N/C(N)=N/CCC(=O)N(C)C)cc1.
What is the InChIKey of 3-[[amino-(4-methylanilino)methylidene]amino]-N,N-dimethylpropanamide?
The InChIKey is PJXYANUDQDTEJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O/c1-10-4-6-11(7-5-10)16-13(14)15-9-8-12(18)17(2)3/h4-7H,8-9H2,1-3H3,(H3,14,15,16).
What are the key properties of 3-[[amino-(4-methylanilino)methylidene]amino]-N,N-dimethylpropanamide?
3-[[amino-(4-methylanilino)methylidene]amino]-N,N-dimethylpropanamide has a molecular weight of 248.33 g/mol, XLogP of 1.20, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[amino-(4-methylanilino)methylidene]amino]-N,N-dimethylpropanamide is sourced from PubChem (CID 111068206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).