4-[[[amino-(3-methylbutylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide

C16H26N4O — CID 111040919

IUPAC4-[[[amino-(3-methylbutylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide
SMILESCC(C)CCN/C(N)=N/Cc1ccc(C(=O)N(C)C)cc1
InChIInChI=1S/C16H26N4O/c1-12(2)9-10-18-16(17)19-11-13-5-7-14(8-6-13)15(21)20(3)4/h5-8,12H,9-11H2,1-4H3,(H3,17,18,19)
InChIKeyFAFXPFPSDYAOIK-UHFFFAOYSA-N
MW290.41 g/mol
LogP1.84
Rot. Bonds6

About 4-[[[amino-(3-methylbutylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide

4-[[[amino-(3-methylbutylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide (PubChem CID 111040919) has the molecular formula C16H26N4O and a molecular weight of 290.41 g/mol. Its IUPAC name is 4-[[[amino-(3-methylbutylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[[[amino-(3-methylbutylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide
PubChem CID111040919
Molecular FormulaC16H26N4O
Molecular Weight290.41 g/mol
Exact Mass290.21
IUPAC Name4-[[[amino-(3-methylbutylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide
SMILESCC(C)CCN/C(N)=N/Cc1ccc(C(=O)N(C)C)cc1
InChIInChI=1S/C16H26N4O/c1-12(2)9-10-18-16(17)19-11-13-5-7-14(8-6-13)15(21)20(3)4/h5-8,12H,9-11H2,1-4H3,(H3,17,18,19)
InChIKeyFAFXPFPSDYAOIK-UHFFFAOYSA-N
XLogP1.84
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 51.84
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

4-[[[amino(butylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111040921
4-[[[amino(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111041011
4-[[[amino-(3-methylbutylamino)methylidene]amino]methyl]-N-butan-2-ylbenzamide
CID 111072079
2-[(4-chlorophenyl)methyl]-1-(3-methylbutyl)guanidine
CID 111022749
1-(3-methylbutyl)-2-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide
CID 111079838
N,N-dimethyl-4-[3-(3-methylbutylamino)-3-oxopropyl]benzamide
CID 110300026
4-[[[amino-(cyclopropylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 110914653
2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-(3-methylbutyl)guanidine;hydroiodide
CID 111100906
1-(3-methylbutyl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine
CID 111047218
4-[[[ethylamino-[2-(3-methylbutoxy)ethylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111875076
methyl 5-[[[amino-(3-methylbutylamino)methylidene]amino]methyl]-2-methoxybenzoate
CID 111063803
4-[[bis(dimethylamino)methylideneamino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111040962

Frequently Asked Questions

What is the IUPAC name of 4-[[[amino-(3-methylbutylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[[[amino-(3-methylbutylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide (CID 111040919) is 4-[[[amino-(3-methylbutylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[[[amino-(3-methylbutylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[[[amino-(3-methylbutylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide is CC(C)CCN/C(N)=N/Cc1ccc(C(=O)N(C)C)cc1.
What is the InChIKey of 4-[[[amino-(3-methylbutylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide?
The InChIKey is FAFXPFPSDYAOIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O/c1-12(2)9-10-18-16(17)19-11-13-5-7-14(8-6-13)15(21)20(3)4/h5-8,12H,9-11H2,1-4H3,(H3,17,18,19).
What are the key properties of 4-[[[amino-(3-methylbutylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide?
4-[[[amino-(3-methylbutylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide has a molecular weight of 290.41 g/mol, XLogP of 1.84, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[amino-(3-methylbutylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 111040919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).