tert-butyl N-[2-(pent-3-ynylamino)ethyl]carbamate

C12H22N2O2 — CID 116643280

IUPACtert-butyl N-[2-(pent-3-ynylamino)ethyl]carbamate
SMILESCC#CCCNCCNC(=O)OC(C)(C)C
InChIInChI=1S/C12H22N2O2/c1-5-6-7-8-13-9-10-14-11(15)16-12(2,3)4/h13H,7-10H2,1-4H3,(H,14,15)
InChIKeyXTPYGFRFIGVGFA-UHFFFAOYSA-N
MW226.32 g/mol
LogP1.51
Rot. Bonds5

About tert-butyl N-[2-(pent-3-ynylamino)ethyl]carbamate

tert-butyl N-[2-(pent-3-ynylamino)ethyl]carbamate (PubChem CID 116643280) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is tert-butyl N-[2-(pent-3-ynylamino)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(pent-3-ynylamino)ethyl]carbamate
PubChem CID116643280
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Nametert-butyl N-[2-(pent-3-ynylamino)ethyl]carbamate
SMILESCC#CCCNCCNC(=O)OC(C)(C)C
InChIInChI=1S/C12H22N2O2/c1-5-6-7-8-13-9-10-14-11(15)16-12(2,3)4/h13H,7-10H2,1-4H3,(H,14,15)
InChIKeyXTPYGFRFIGVGFA-UHFFFAOYSA-N
XLogP1.51
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-(but-2-ynylamino)ethyl]carbamate
CID 115866342
tert-butyl N-[2-(propylamino)ethyl]carbamate
CID 14925149
tert-butyl N-(6-arsanylhex-3-ynyl)carbamate
CID 173136641
tert-butyl N-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]propyl]carbamate
CID 10404463
tert-butyl N-[2-(octadecylamino)ethyl]carbamate
CID 168851346
tert-butyl N-[2-(3-hydroxybutylamino)ethyl]carbamate
CID 115628927
tert-butyl N-[6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]hexyl]carbamate
CID 15570048
tert-butyl N-[3-(pent-4-ynylamino)propyl]carbamate
CID 107095077
tert-butyl N-[2-(2-bromoprop-2-enylamino)ethyl]carbamate
CID 115614738
tert-butyl N-[3-(but-2-ynoylamino)propyl]carbamate
CID 178120004
tert-butyl N-[2-(2,2,3-trimethylbutylamino)ethyl]carbamate
CID 102610042
tert-butyl N-[2-(2-azidoethylamino)ethyl]carbamate
CID 152561182

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(pent-3-ynylamino)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(pent-3-ynylamino)ethyl]carbamate (CID 116643280) is tert-butyl N-[2-(pent-3-ynylamino)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(pent-3-ynylamino)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(pent-3-ynylamino)ethyl]carbamate is CC#CCCNCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-(pent-3-ynylamino)ethyl]carbamate?
The InChIKey is XTPYGFRFIGVGFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-5-6-7-8-13-9-10-14-11(15)16-12(2,3)4/h13H,7-10H2,1-4H3,(H,14,15).
What are the key properties of tert-butyl N-[2-(pent-3-ynylamino)ethyl]carbamate?
tert-butyl N-[2-(pent-3-ynylamino)ethyl]carbamate has a molecular weight of 226.32 g/mol, XLogP of 1.51, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(pent-3-ynylamino)ethyl]carbamate is sourced from PubChem (CID 116643280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).