tert-butyl N-[2-(2-aminoethylamino)ethyl]carbamate

C9H21N3O2 — CID 3621142

IUPACtert-butyl N-[2-(2-aminoethylamino)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNCCN
InChIInChI=1S/C9H21N3O2/c1-9(2,3)14-8(13)12-7-6-11-5-4-10/h11H,4-7,10H2,1-3H3,(H,12,13)
InChIKeyKQXGYFNJIMVFDT-UHFFFAOYSA-N
MW203.29 g/mol
LogP0.06
Rot. Bonds5

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

tert-butyl N-[2-(2-aminoethylamino)ethyl]carbamate (PubChem CID 3621142) has the molecular formula C9H21N3O2 and a molecular weight of 203.29 g/mol. Its IUPAC name is tert-butyl N-[2-(2-aminoethylamino)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(2-aminoethylamino)ethyl]carbamate
PubChem CID3621142
Molecular FormulaC9H21N3O2
Molecular Weight203.29 g/mol
Exact Mass203.16
IUPAC Nametert-butyl N-[2-(2-aminoethylamino)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNCCN
InChIInChI=1S/C9H21N3O2/c1-9(2,3)14-8(13)12-7-6-11-5-4-10/h11H,4-7,10H2,1-3H3,(H,12,13)
InChIKeyKQXGYFNJIMVFDT-UHFFFAOYSA-N
XLogP0.06
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.29
LogP ≤ 50.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 4352
1-(2-N-Boc-aminoethyl)piperazine
CID 1514401
Tert-butyl N-ethylcarbamate
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N-BOC-ethylenediamine
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CID 2735700

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(2-aminoethylamino)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(2-aminoethylamino)ethyl]carbamate (CID 3621142) is tert-butyl N-[2-(2-aminoethylamino)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(2-aminoethylamino)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(2-aminoethylamino)ethyl]carbamate is CC(C)(C)OC(=O)NCCNCCN.
What is the InChIKey of tert-butyl N-[2-(2-aminoethylamino)ethyl]carbamate?
The InChIKey is KQXGYFNJIMVFDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21N3O2/c1-9(2,3)14-8(13)12-7-6-11-5-4-10/h11H,4-7,10H2,1-3H3,(H,12,13).
What are the key properties of tert-butyl N-[2-(2-aminoethylamino)ethyl]carbamate?
tert-butyl N-[2-(2-aminoethylamino)ethyl]carbamate has a molecular weight of 203.29 g/mol, XLogP of 0.06, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(2-aminoethylamino)ethyl]carbamate is sourced from PubChem (CID 3621142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).