tert-butyl 2-[[amino(butylamino)methylidene]amino]acetate

C11H23N3O2 — CID 111801490

IUPACtert-butyl 2-[[amino(butylamino)methylidene]amino]acetate
SMILESCCCCN/C(N)=N/CC(=O)OC(C)(C)C
InChIInChI=1S/C11H23N3O2/c1-5-6-7-13-10(12)14-8-9(15)16-11(2,3)4/h5-8H2,1-4H3,(H3,12,13,14)
InChIKeyCLAGXIXILSSAAF-UHFFFAOYSA-N
MW229.32 g/mol
LogP1.03
Rot. Bonds5

About tert-butyl 2-[[amino(butylamino)methylidene]amino]acetate

tert-butyl 2-[[amino(butylamino)methylidene]amino]acetate (PubChem CID 111801490) has the molecular formula C11H23N3O2 and a molecular weight of 229.32 g/mol. Its IUPAC name is tert-butyl 2-[[amino(butylamino)methylidene]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[amino(butylamino)methylidene]amino]acetate
PubChem CID111801490
Molecular FormulaC11H23N3O2
Molecular Weight229.32 g/mol
Exact Mass229.18
IUPAC Nametert-butyl 2-[[amino(butylamino)methylidene]amino]acetate
SMILESCCCCN/C(N)=N/CC(=O)OC(C)(C)C
InChIInChI=1S/C11H23N3O2/c1-5-6-7-13-10(12)14-8-9(15)16-11(2,3)4/h5-8H2,1-4H3,(H3,12,13,14)
InChIKeyCLAGXIXILSSAAF-UHFFFAOYSA-N
XLogP1.03
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 51.03
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

tert-butyl N-[3-[[amino(butylamino)methylidene]amino]propyl]carbamate
CID 111044672
tert-butyl 7-[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]heptanoate
CID 111811348
tert-butyl N-[3-[[amino-(hexylamino)methylidene]amino]propyl]carbamate;hydroiodide
CID 111044691
tert-butyl 2-[[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]acetate
CID 173064002
tert-butyl N-butylcarbamate;methane
CID 153346289
tert-butyl 3-[[N'-(3-ethoxypropyl)carbamimidoyl]amino]propanoate
CID 111804904
2-[[amino-(hexylamino)methylidene]amino]-N-ethylacetamide;hydroiodide
CID 111032059
tert-butyl N-[2-[(N'-hexylcarbamimidoyl)amino]ethyl]-N-methylcarbamate
CID 111096126
tert-butyl 2-[[amino(diethylamino)methylidene]amino]acetate
CID 111801484
tert-butyl 2-[[(3-ethoxypropylamino)-(ethylamino)methylidene]amino]acetate;hydroiodide
CID 111782689
1-butyl-2-(5,5-dimethylhexyl)guanidine
CID 111101409
tert-butyl (NE)-N-[amino-(dodecylcarbamoylamino)methylidene]carbamate
CID 11696385

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[amino(butylamino)methylidene]amino]acetate?
The IUPAC name of tert-butyl 2-[[amino(butylamino)methylidene]amino]acetate (CID 111801490) is tert-butyl 2-[[amino(butylamino)methylidene]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[amino(butylamino)methylidene]amino]acetate?
The canonical SMILES for tert-butyl 2-[[amino(butylamino)methylidene]amino]acetate is CCCCN/C(N)=N/CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[amino(butylamino)methylidene]amino]acetate?
The InChIKey is CLAGXIXILSSAAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3O2/c1-5-6-7-13-10(12)14-8-9(15)16-11(2,3)4/h5-8H2,1-4H3,(H3,12,13,14).
What are the key properties of tert-butyl 2-[[amino(butylamino)methylidene]amino]acetate?
tert-butyl 2-[[amino(butylamino)methylidene]amino]acetate has a molecular weight of 229.32 g/mol, XLogP of 1.03, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[amino(butylamino)methylidene]amino]acetate is sourced from PubChem (CID 111801490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).