methyl 7-[[amino-(tert-butylamino)methylidene]amino]heptanoate

C13H27N3O2 — CID 111040535

IUPACmethyl 7-[[amino-(tert-butylamino)methylidene]amino]heptanoate
SMILESCOC(=O)CCCCCC/N=C(\N)NC(C)(C)C
InChIInChI=1S/C13H27N3O2/c1-13(2,3)16-12(14)15-10-8-6-5-7-9-11(17)18-4/h5-10H2,1-4H3,(H3,14,15,16)
InChIKeyLRYXBTKEHZPSAN-UHFFFAOYSA-N
MW257.38 g/mol
LogP1.81
Rot. Bonds7

About methyl 7-[[amino-(tert-butylamino)methylidene]amino]heptanoate

methyl 7-[[amino-(tert-butylamino)methylidene]amino]heptanoate (PubChem CID 111040535) has the molecular formula C13H27N3O2 and a molecular weight of 257.38 g/mol. Its IUPAC name is methyl 7-[[amino-(tert-butylamino)methylidene]amino]heptanoate.

Molecular Properties

Compound Namemethyl 7-[[amino-(tert-butylamino)methylidene]amino]heptanoate
PubChem CID111040535
Molecular FormulaC13H27N3O2
Molecular Weight257.38 g/mol
Exact Mass257.21
IUPAC Namemethyl 7-[[amino-(tert-butylamino)methylidene]amino]heptanoate
SMILESCOC(=O)CCCCCC/N=C(\N)NC(C)(C)C
InChIInChI=1S/C13H27N3O2/c1-13(2,3)16-12(14)15-10-8-6-5-7-9-11(17)18-4/h5-10H2,1-4H3,(H3,14,15,16)
InChIKeyLRYXBTKEHZPSAN-UHFFFAOYSA-N
XLogP1.81
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-[[amino-(tert-butylamino)methylidene]amino]hexanoate;hydroiodide
CID 111029119
ethyl 7-[[amino-(tert-butylamino)methylidene]amino]heptanoate
CID 111072905
1-tert-butyl-2-(5-methoxypentyl)guanidine
CID 103646401
methyl 5-[[(tert-butylamino)-(ethylamino)methylidene]amino]pentanoate
CID 110965081
methyl 7-[[amino-(4-methylanilino)methylidene]amino]heptanoate
CID 111040549
methyl 5-[[amino-(cyclopropylamino)methylidene]amino]pentanoate
CID 110930156
methyl 6-[[amino-(4-ethylanilino)methylidene]amino]hexanoate
CID 111029138
methyl 5-[[amino-(3,5-dimethylanilino)methylidene]amino]pentanoate
CID 111086101
methyl 7-[[amino(diethylamino)methylidene]amino]heptanoate
CID 111040539
tert-butyl N-[4-[[amino-(tert-butylamino)methylidene]amino]butyl]carbamate;hydroiodide
CID 110026948
1-tert-butyl-2-[7-(dimethylamino)heptyl]guanidine;hydroiodide
CID 111084886
methyl 7-[[amino-(3,4-dimethylanilino)methylidene]amino]heptanoate;hydroiodide
CID 111040536

Frequently Asked Questions

What is the IUPAC name of methyl 7-[[amino-(tert-butylamino)methylidene]amino]heptanoate?
The IUPAC name of methyl 7-[[amino-(tert-butylamino)methylidene]amino]heptanoate (CID 111040535) is methyl 7-[[amino-(tert-butylamino)methylidene]amino]heptanoate.
What is the SMILES notation for methyl 7-[[amino-(tert-butylamino)methylidene]amino]heptanoate?
The canonical SMILES for methyl 7-[[amino-(tert-butylamino)methylidene]amino]heptanoate is COC(=O)CCCCCC/N=C(\N)NC(C)(C)C.
What is the InChIKey of methyl 7-[[amino-(tert-butylamino)methylidene]amino]heptanoate?
The InChIKey is LRYXBTKEHZPSAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O2/c1-13(2,3)16-12(14)15-10-8-6-5-7-9-11(17)18-4/h5-10H2,1-4H3,(H3,14,15,16).
What are the key properties of methyl 7-[[amino-(tert-butylamino)methylidene]amino]heptanoate?
methyl 7-[[amino-(tert-butylamino)methylidene]amino]heptanoate has a molecular weight of 257.38 g/mol, XLogP of 1.81, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[[amino-(tert-butylamino)methylidene]amino]heptanoate is sourced from PubChem (CID 111040535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).