tert-butyl 2-(aminomethylideneamino)acetate

C7H14N2O2 — CID 23080317

IUPACtert-butyl 2-(aminomethylideneamino)acetate
SMILESCC(C)(C)OC(=O)C/N=C/N
InChIInChI=1S/C7H14N2O2/c1-7(2,3)11-6(10)4-9-5-8/h5H,4H2,1-3H3,(H2,8,9)
InChIKeyKXPGAAMHHXTYRY-UHFFFAOYSA-N
MW158.20 g/mol
LogP0.32
Rot. Bonds2

About tert-butyl 2-(aminomethylideneamino)acetate

tert-butyl 2-(aminomethylideneamino)acetate (PubChem CID 23080317) has the molecular formula C7H14N2O2 and a molecular weight of 158.20 g/mol. Its IUPAC name is tert-butyl 2-(aminomethylideneamino)acetate.

Molecular Properties

Compound Nametert-butyl 2-(aminomethylideneamino)acetate
PubChem CID23080317
Molecular FormulaC7H14N2O2
Molecular Weight158.20 g/mol
Exact Mass158.11
IUPAC Nametert-butyl 2-(aminomethylideneamino)acetate
SMILESCC(C)(C)OC(=O)C/N=C/N
InChIInChI=1S/C7H14N2O2/c1-7(2,3)11-6(10)4-9-5-8/h5H,4H2,1-3H3,(H2,8,9)
InChIKeyKXPGAAMHHXTYRY-UHFFFAOYSA-N
XLogP0.32
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 50.32
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(aminomethylideneamino)acetate?
The IUPAC name of tert-butyl 2-(aminomethylideneamino)acetate (CID 23080317) is tert-butyl 2-(aminomethylideneamino)acetate.
What is the SMILES notation for tert-butyl 2-(aminomethylideneamino)acetate?
The canonical SMILES for tert-butyl 2-(aminomethylideneamino)acetate is CC(C)(C)OC(=O)C/N=C/N.
What is the InChIKey of tert-butyl 2-(aminomethylideneamino)acetate?
The InChIKey is KXPGAAMHHXTYRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2O2/c1-7(2,3)11-6(10)4-9-5-8/h5H,4H2,1-3H3,(H2,8,9).
What are the key properties of tert-butyl 2-(aminomethylideneamino)acetate?
tert-butyl 2-(aminomethylideneamino)acetate has a molecular weight of 158.20 g/mol, XLogP of 0.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(aminomethylideneamino)acetate is sourced from PubChem (CID 23080317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).