tert-butyl 2-[[amino-(butan-2-ylamino)methylidene]amino]acetate

C11H23N3O2 — CID 111424421

IUPACtert-butyl 2-[[amino-(butan-2-ylamino)methylidene]amino]acetate
SMILESCCC(C)N/C(N)=N/CC(=O)OC(C)(C)C
InChIInChI=1S/C11H23N3O2/c1-6-8(2)14-10(12)13-7-9(15)16-11(3,4)5/h8H,6-7H2,1-5H3,(H3,12,13,14)
InChIKeyVAIPSJQHWROFPS-UHFFFAOYSA-N
MW229.32 g/mol
LogP1.03
Rot. Bonds4

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

tert-butyl 2-[[amino-(butan-2-ylamino)methylidene]amino]acetate (PubChem CID 111424421) has the molecular formula C11H23N3O2 and a molecular weight of 229.32 g/mol. Its IUPAC name is tert-butyl 2-[[amino-(butan-2-ylamino)methylidene]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[amino-(butan-2-ylamino)methylidene]amino]acetate
PubChem CID111424421
Molecular FormulaC11H23N3O2
Molecular Weight229.32 g/mol
Exact Mass229.18
IUPAC Nametert-butyl 2-[[amino-(butan-2-ylamino)methylidene]amino]acetate
SMILESCCC(C)N/C(N)=N/CC(=O)OC(C)(C)C
InChIInChI=1S/C11H23N3O2/c1-6-8(2)14-10(12)13-7-9(15)16-11(3,4)5/h8H,6-7H2,1-5H3,(H3,12,13,14)
InChIKeyVAIPSJQHWROFPS-UHFFFAOYSA-N
XLogP1.03
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
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': '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 tert-butyl 2-[[amino-(butan-2-ylamino)methylidene]amino]acetate?
The IUPAC name of tert-butyl 2-[[amino-(butan-2-ylamino)methylidene]amino]acetate (CID 111424421) is tert-butyl 2-[[amino-(butan-2-ylamino)methylidene]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[amino-(butan-2-ylamino)methylidene]amino]acetate?
The canonical SMILES for tert-butyl 2-[[amino-(butan-2-ylamino)methylidene]amino]acetate is CCC(C)N/C(N)=N/CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[amino-(butan-2-ylamino)methylidene]amino]acetate?
The InChIKey is VAIPSJQHWROFPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3O2/c1-6-8(2)14-10(12)13-7-9(15)16-11(3,4)5/h8H,6-7H2,1-5H3,(H3,12,13,14).
What are the key properties of tert-butyl 2-[[amino-(butan-2-ylamino)methylidene]amino]acetate?
tert-butyl 2-[[amino-(butan-2-ylamino)methylidene]amino]acetate has a molecular weight of 229.32 g/mol, XLogP of 1.03, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[amino-(butan-2-ylamino)methylidene]amino]acetate is sourced from PubChem (CID 111424421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).