3-[[[amino-(tert-butylamino)methylidene]amino]methyl]benzamide

C13H20N4O — CID 11728158

IUPAC3-[[[amino-(tert-butylamino)methylidene]amino]methyl]benzamide
SMILESCC(C)(C)N/C(N)=N/Cc1cccc(C(N)=O)c1
InChIInChI=1S/C13H20N4O/c1-13(2,3)17-12(15)16-8-9-5-4-6-10(7-9)11(14)18/h4-7H,8H2,1-3H3,(H2,14,18)(H3,15,16,17)
InChIKeyYQTBIGABYIOLCZ-UHFFFAOYSA-N
MW248.33 g/mol
LogP0.99
Rot. Bonds3

About 3-[[[amino-(tert-butylamino)methylidene]amino]methyl]benzamide

3-[[[amino-(tert-butylamino)methylidene]amino]methyl]benzamide (PubChem CID 11728158) has the molecular formula C13H20N4O and a molecular weight of 248.33 g/mol. Its IUPAC name is 3-[[[amino-(tert-butylamino)methylidene]amino]methyl]benzamide.

Molecular Properties

Compound Name3-[[[amino-(tert-butylamino)methylidene]amino]methyl]benzamide
PubChem CID11728158
Molecular FormulaC13H20N4O
Molecular Weight248.33 g/mol
Exact Mass248.16
IUPAC Name3-[[[amino-(tert-butylamino)methylidene]amino]methyl]benzamide
SMILESCC(C)(C)N/C(N)=N/Cc1cccc(C(N)=O)c1
InChIInChI=1S/C13H20N4O/c1-13(2,3)17-12(15)16-8-9-5-4-6-10(7-9)11(14)18/h4-7H,8H2,1-3H3,(H2,14,18)(H3,15,16,17)
InChIKeyYQTBIGABYIOLCZ-UHFFFAOYSA-N
XLogP0.99
TPSA93.50 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 50.99
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 3-[[[amino-(tert-butylamino)methylidene]amino]methyl]benzamide?
The IUPAC name of 3-[[[amino-(tert-butylamino)methylidene]amino]methyl]benzamide (CID 11728158) is 3-[[[amino-(tert-butylamino)methylidene]amino]methyl]benzamide.
What is the SMILES notation for 3-[[[amino-(tert-butylamino)methylidene]amino]methyl]benzamide?
The canonical SMILES for 3-[[[amino-(tert-butylamino)methylidene]amino]methyl]benzamide is CC(C)(C)N/C(N)=N/Cc1cccc(C(N)=O)c1.
What is the InChIKey of 3-[[[amino-(tert-butylamino)methylidene]amino]methyl]benzamide?
The InChIKey is YQTBIGABYIOLCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O/c1-13(2,3)17-12(15)16-8-9-5-4-6-10(7-9)11(14)18/h4-7H,8H2,1-3H3,(H2,14,18)(H3,15,16,17).
What are the key properties of 3-[[[amino-(tert-butylamino)methylidene]amino]methyl]benzamide?
3-[[[amino-(tert-butylamino)methylidene]amino]methyl]benzamide has a molecular weight of 248.33 g/mol, XLogP of 0.99, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[amino-(tert-butylamino)methylidene]amino]methyl]benzamide is sourced from PubChem (CID 11728158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).