tert-butyl N-(4-amino-4-oxobutyl)-N-[2-(methylamino)ethyl]carbamate

C12H25N3O3 — CID 129168100

IUPACtert-butyl N-(4-amino-4-oxobutyl)-N-[2-(methylamino)ethyl]carbamate
SMILESCNCCN(CCCC(N)=O)C(=O)OC(C)(C)C
InChIInChI=1S/C12H25N3O3/c1-12(2,3)18-11(17)15(9-7-14-4)8-5-6-10(13)16/h14H,5-9H2,1-4H3,(H2,13,16)
InChIKeyWNSSBSKWYDFGTK-UHFFFAOYSA-N
MW259.35 g/mol
LogP0.71
Rot. Bonds7

About tert-butyl N-(4-amino-4-oxobutyl)-N-[2-(methylamino)ethyl]carbamate

tert-butyl N-(4-amino-4-oxobutyl)-N-[2-(methylamino)ethyl]carbamate (PubChem CID 129168100) has the molecular formula C12H25N3O3 and a molecular weight of 259.35 g/mol. Its IUPAC name is tert-butyl N-(4-amino-4-oxobutyl)-N-[2-(methylamino)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(4-amino-4-oxobutyl)-N-[2-(methylamino)ethyl]carbamate
PubChem CID129168100
Molecular FormulaC12H25N3O3
Molecular Weight259.35 g/mol
Exact Mass259.19
IUPAC Nametert-butyl N-(4-amino-4-oxobutyl)-N-[2-(methylamino)ethyl]carbamate
SMILESCNCCN(CCCC(N)=O)C(=O)OC(C)(C)C
InChIInChI=1S/C12H25N3O3/c1-12(2,3)18-11(17)15(9-7-14-4)8-5-6-10(13)16/h14H,5-9H2,1-4H3,(H2,13,16)
InChIKeyWNSSBSKWYDFGTK-UHFFFAOYSA-N
XLogP0.71
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-ethyl-N-[2-(methylamino)ethyl]carbamate
CID 89069873
tert-butyl N-(3-aminopropyl)-N-[4-(methylamino)butyl]carbamate
CID 134854632
tert-butyl N-[5-(methylamino)pentyl]-N-propylcarbamate
CID 122608338
tert-butyl N,N-bis[2-[2-(2-aminoethylamino)ethylamino]ethyl]carbamate
CID 102129204
tert-butyl N,N-bis[3-(3-aminopropylamino)propyl]carbamate
CID 102240584
3-[2-carboxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 15666718
tert-butyl N-(4-aminobutyl)-N-(6-aminohexyl)carbamate
CID 57299810
tert-butyl N,N-bis[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate
CID 11800012
3-[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 42656893
tert-butyl N,N-dipentylcarbamate
CID 65142743
tert-butyl N,N-bis[2-[7-aminoheptyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamate
CID 57136668
tert-butyl N-[2-[(4-amino-4-oxobutyl)amino]ethyl]-N-tert-butylcarbamate
CID 107445309

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-amino-4-oxobutyl)-N-[2-(methylamino)ethyl]carbamate?
The IUPAC name of tert-butyl N-(4-amino-4-oxobutyl)-N-[2-(methylamino)ethyl]carbamate (CID 129168100) is tert-butyl N-(4-amino-4-oxobutyl)-N-[2-(methylamino)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-(4-amino-4-oxobutyl)-N-[2-(methylamino)ethyl]carbamate?
The canonical SMILES for tert-butyl N-(4-amino-4-oxobutyl)-N-[2-(methylamino)ethyl]carbamate is CNCCN(CCCC(N)=O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(4-amino-4-oxobutyl)-N-[2-(methylamino)ethyl]carbamate?
The InChIKey is WNSSBSKWYDFGTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O3/c1-12(2,3)18-11(17)15(9-7-14-4)8-5-6-10(13)16/h14H,5-9H2,1-4H3,(H2,13,16).
What are the key properties of tert-butyl N-(4-amino-4-oxobutyl)-N-[2-(methylamino)ethyl]carbamate?
tert-butyl N-(4-amino-4-oxobutyl)-N-[2-(methylamino)ethyl]carbamate has a molecular weight of 259.35 g/mol, XLogP of 0.71, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-amino-4-oxobutyl)-N-[2-(methylamino)ethyl]carbamate is sourced from PubChem (CID 129168100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).