tert-butyl N-[2-(1-aminoethylideneamino)ethyl]carbamate

C9H19N3O2 — CID 45091956

IUPACtert-butyl N-[2-(1-aminoethylideneamino)ethyl]carbamate
SMILESC/C(N)=N\CCNC(=O)OC(C)(C)C
InChIInChI=1S/C9H19N3O2/c1-7(10)11-5-6-12-8(13)14-9(2,3)4/h5-6H2,1-4H3,(H2,10,11)(H,12,13)
InChIKeyASJXFXWSNMJIBW-UHFFFAOYSA-N
MW201.27 g/mol
LogP0.89
Rot. Bonds3

About tert-butyl N-[2-(1-aminoethylideneamino)ethyl]carbamate

tert-butyl N-[2-(1-aminoethylideneamino)ethyl]carbamate (PubChem CID 45091956) has the molecular formula C9H19N3O2 and a molecular weight of 201.27 g/mol. Its IUPAC name is tert-butyl N-[2-(1-aminoethylideneamino)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(1-aminoethylideneamino)ethyl]carbamate
PubChem CID45091956
Molecular FormulaC9H19N3O2
Molecular Weight201.27 g/mol
Exact Mass201.15
IUPAC Nametert-butyl N-[2-(1-aminoethylideneamino)ethyl]carbamate
SMILESC/C(N)=N\CCNC(=O)OC(C)(C)C
InChIInChI=1S/C9H19N3O2/c1-7(10)11-5-6-12-8(13)14-9(2,3)4/h5-6H2,1-4H3,(H2,10,11)(H,12,13)
InChIKeyASJXFXWSNMJIBW-UHFFFAOYSA-N
XLogP0.89
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 50.89
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(1-aminoethylideneamino)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(1-aminoethylideneamino)ethyl]carbamate (CID 45091956) is tert-butyl N-[2-(1-aminoethylideneamino)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(1-aminoethylideneamino)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(1-aminoethylideneamino)ethyl]carbamate is C/C(N)=N\CCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-(1-aminoethylideneamino)ethyl]carbamate?
The InChIKey is ASJXFXWSNMJIBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3O2/c1-7(10)11-5-6-12-8(13)14-9(2,3)4/h5-6H2,1-4H3,(H2,10,11)(H,12,13).
What are the key properties of tert-butyl N-[2-(1-aminoethylideneamino)ethyl]carbamate?
tert-butyl N-[2-(1-aminoethylideneamino)ethyl]carbamate has a molecular weight of 201.27 g/mol, XLogP of 0.89, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(1-aminoethylideneamino)ethyl]carbamate is sourced from PubChem (CID 45091956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).