tert-butyl N-[2-(dimethylamino)-2-ethenyliminoethyl]carbamate

C11H21N3O2 — CID 167108995

IUPACtert-butyl N-[2-(dimethylamino)-2-ethenyliminoethyl]carbamate
SMILESC=C/N=C(\CNC(=O)OC(C)(C)C)N(C)C
InChIInChI=1S/C11H21N3O2/c1-7-12-9(14(5)6)8-13-10(15)16-11(2,3)4/h7H,1,8H2,2-6H3,(H,13,15)/b12-9+
InChIKeyYGRHHDGCCCOMHC-FMIVXFBMSA-N
MW227.31 g/mol
LogP1.61
Rot. Bonds3

About tert-butyl N-[2-(dimethylamino)-2-ethenyliminoethyl]carbamate

tert-butyl N-[2-(dimethylamino)-2-ethenyliminoethyl]carbamate (PubChem CID 167108995) has the molecular formula C11H21N3O2 and a molecular weight of 227.31 g/mol. Its IUPAC name is tert-butyl N-[2-(dimethylamino)-2-ethenyliminoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(dimethylamino)-2-ethenyliminoethyl]carbamate
PubChem CID167108995
Molecular FormulaC11H21N3O2
Molecular Weight227.31 g/mol
Exact Mass227.16
IUPAC Nametert-butyl N-[2-(dimethylamino)-2-ethenyliminoethyl]carbamate
SMILESC=C/N=C(\CNC(=O)OC(C)(C)C)N(C)C
InChIInChI=1S/C11H21N3O2/c1-7-12-9(14(5)6)8-13-10(15)16-11(2,3)4/h7H,1,8H2,2-6H3,(H,13,15)/b12-9+
InChIKeyYGRHHDGCCCOMHC-FMIVXFBMSA-N
XLogP1.61
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-(dimethylamino)-2-ethenyliminoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(dimethylamino)-2-ethenyliminoethyl]carbamate (CID 167108995) is tert-butyl N-[2-(dimethylamino)-2-ethenyliminoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(dimethylamino)-2-ethenyliminoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(dimethylamino)-2-ethenyliminoethyl]carbamate is C=C/N=C(\CNC(=O)OC(C)(C)C)N(C)C.
What is the InChIKey of tert-butyl N-[2-(dimethylamino)-2-ethenyliminoethyl]carbamate?
The InChIKey is YGRHHDGCCCOMHC-FMIVXFBMSA-N. The full InChI is InChI=1S/C11H21N3O2/c1-7-12-9(14(5)6)8-13-10(15)16-11(2,3)4/h7H,1,8H2,2-6H3,(H,13,15)/b12-9+.
What are the key properties of tert-butyl N-[2-(dimethylamino)-2-ethenyliminoethyl]carbamate?
tert-butyl N-[2-(dimethylamino)-2-ethenyliminoethyl]carbamate has a molecular weight of 227.31 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(dimethylamino)-2-ethenyliminoethyl]carbamate is sourced from PubChem (CID 167108995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).