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

C11H23N3O2 — CID 111801484

IUPACtert-butyl 2-[[amino(diethylamino)methylidene]amino]acetate
SMILESCCN(CC)/C(N)=N/CC(=O)OC(C)(C)C
InChIInChI=1S/C11H23N3O2/c1-6-14(7-2)10(12)13-8-9(15)16-11(3,4)5/h6-8H2,1-5H3,(H2,12,13)
InChIKeyCWLOOLMFDUDNMX-UHFFFAOYSA-N
MW229.32 g/mol
LogP0.98
Rot. Bonds4

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

tert-butyl 2-[[amino(diethylamino)methylidene]amino]acetate (PubChem CID 111801484) has the molecular formula C11H23N3O2 and a molecular weight of 229.32 g/mol. Its IUPAC name is tert-butyl 2-[[amino(diethylamino)methylidene]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[amino(diethylamino)methylidene]amino]acetate
PubChem CID111801484
Molecular FormulaC11H23N3O2
Molecular Weight229.32 g/mol
Exact Mass229.18
IUPAC Nametert-butyl 2-[[amino(diethylamino)methylidene]amino]acetate
SMILESCCN(CC)/C(N)=N/CC(=O)OC(C)(C)C
InChIInChI=1S/C11H23N3O2/c1-6-14(7-2)10(12)13-8-9(15)16-11(3,4)5/h6-8H2,1-5H3,(H2,12,13)
InChIKeyCWLOOLMFDUDNMX-UHFFFAOYSA-N
XLogP0.98
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

tert-butyl 2-[[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]acetate
CID 173064002
tert-butyl 2-[[amino(butylamino)methylidene]amino]acetate
CID 111801490
2-[[amino(diethylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 111037001
tert-butyl N-(aminomethyl)-N-ethylcarbamate
CID 130382766
tert-butyl 2-[[amino(thiomorpholin-4-yl)methylidene]amino]acetate
CID 111801462
tert-butyl 2-[[amino(morpholin-4-yl)methylidene]amino]acetate;hydroiodide
CID 119146780
ethyl 7-[[amino(diethylamino)methylidene]amino]heptanoate
CID 111072909
methyl 7-[[amino(diethylamino)methylidene]amino]heptanoate
CID 111040539
tert-butyl propanoate;hydrobromide
CID 172778720
tert-butyl (4Z)-4-amino-4-(aminohydrazinylidene)butanoate
CID 134372105
tert-butyl 2-[carbamoyl(methyl)amino]acetate
CID 90191357
tert-butyl 3-amino-3-hydroxyiminopropanoate
CID 76589802

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[amino(diethylamino)methylidene]amino]acetate?
The IUPAC name of tert-butyl 2-[[amino(diethylamino)methylidene]amino]acetate (CID 111801484) is tert-butyl 2-[[amino(diethylamino)methylidene]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[amino(diethylamino)methylidene]amino]acetate?
The canonical SMILES for tert-butyl 2-[[amino(diethylamino)methylidene]amino]acetate is CCN(CC)/C(N)=N/CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[amino(diethylamino)methylidene]amino]acetate?
The InChIKey is CWLOOLMFDUDNMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3O2/c1-6-14(7-2)10(12)13-8-9(15)16-11(3,4)5/h6-8H2,1-5H3,(H2,12,13).
What are the key properties of tert-butyl 2-[[amino(diethylamino)methylidene]amino]acetate?
tert-butyl 2-[[amino(diethylamino)methylidene]amino]acetate has a molecular weight of 229.32 g/mol, XLogP of 0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[amino(diethylamino)methylidene]amino]acetate is sourced from PubChem (CID 111801484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).