tert-butyl N-[6-(1-aminoethylideneamino)hexyl]carbamate

C13H27N3O2 — CID 54075653

IUPACtert-butyl N-[6-(1-aminoethylideneamino)hexyl]carbamate
SMILESC/C(N)=N\CCCCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C13H27N3O2/c1-11(14)15-9-7-5-6-8-10-16-12(17)18-13(2,3)4/h5-10H2,1-4H3,(H2,14,15)(H,16,17)
InChIKeyMJMBEDQEBLAXRG-UHFFFAOYSA-N
MW257.38 g/mol
LogP2.45
Rot. Bonds7

About tert-butyl N-[6-(1-aminoethylideneamino)hexyl]carbamate

tert-butyl N-[6-(1-aminoethylideneamino)hexyl]carbamate (PubChem CID 54075653) has the molecular formula C13H27N3O2 and a molecular weight of 257.38 g/mol. Its IUPAC name is tert-butyl N-[6-(1-aminoethylideneamino)hexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-(1-aminoethylideneamino)hexyl]carbamate
PubChem CID54075653
Molecular FormulaC13H27N3O2
Molecular Weight257.38 g/mol
Exact Mass257.21
IUPAC Nametert-butyl N-[6-(1-aminoethylideneamino)hexyl]carbamate
SMILESC/C(N)=N\CCCCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C13H27N3O2/c1-11(14)15-9-7-5-6-8-10-16-12(17)18-13(2,3)4/h5-10H2,1-4H3,(H2,14,15)(H,16,17)
InChIKeyMJMBEDQEBLAXRG-UHFFFAOYSA-N
XLogP2.45
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 52.45
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-[6-(1-aminoethylideneamino)hexyl]carbamate?
The IUPAC name of tert-butyl N-[6-(1-aminoethylideneamino)hexyl]carbamate (CID 54075653) is tert-butyl N-[6-(1-aminoethylideneamino)hexyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-(1-aminoethylideneamino)hexyl]carbamate?
The canonical SMILES for tert-butyl N-[6-(1-aminoethylideneamino)hexyl]carbamate is C/C(N)=N\CCCCCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[6-(1-aminoethylideneamino)hexyl]carbamate?
The InChIKey is MJMBEDQEBLAXRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O2/c1-11(14)15-9-7-5-6-8-10-16-12(17)18-13(2,3)4/h5-10H2,1-4H3,(H2,14,15)(H,16,17).
What are the key properties of tert-butyl N-[6-(1-aminoethylideneamino)hexyl]carbamate?
tert-butyl N-[6-(1-aminoethylideneamino)hexyl]carbamate has a molecular weight of 257.38 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-(1-aminoethylideneamino)hexyl]carbamate is sourced from PubChem (CID 54075653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).