tert-butyl N-[(E)-benzylideneamino]carbamate

C12H16N2O2 — CID 6898710

IUPACtert-butyl N-[(E)-benzylideneamino]carbamate
SMILESCC(C)(C)OC(=O)N/N=C/c1ccccc1
InChIInChI=1S/C12H16N2O2/c1-12(2,3)16-11(15)14-13-9-10-7-5-4-6-8-10/h4-9H,1-3H3,(H,14,15)/b13-9+
InChIKeyLKKATZANDADGPR-UKTHLTGXSA-N
MW220.27 g/mol
LogP2.55
Rot. Bonds2

About tert-butyl N-[(E)-benzylideneamino]carbamate

tert-butyl N-[(E)-benzylideneamino]carbamate (PubChem CID 6898710) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is tert-butyl N-[(E)-benzylideneamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-benzylideneamino]carbamate
PubChem CID6898710
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Nametert-butyl N-[(E)-benzylideneamino]carbamate
SMILESCC(C)(C)OC(=O)N/N=C/c1ccccc1
InChIInChI=1S/C12H16N2O2/c1-12(2,3)16-11(15)14-13-9-10-7-5-4-6-8-10/h4-9H,1-3H3,(H,14,15)/b13-9+
InChIKeyLKKATZANDADGPR-UKTHLTGXSA-N
XLogP2.55
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(E)-phenylmethylidene]-1-hydrazinecarboxylate
CID 9557398
Ethyl 2-(3-phenyl-2-propen-1-ylidene)hydrazinecarboxylate
CID 2164544
tert-butyl (2E)-2-(4-bromobenzylidene)hydrazinecarboxylate
CID 6870647
ethyl N-[(E)-(2,4-difluorophenyl)methylideneamino]carbamate
CID 6902348
Ethyl 2-(1-methyl-3-phenyl-2-propenylidene)hydrazinecarboxylate
CID 9640969
ethyl N-[(E)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]carbamate
CID 9647141
Ethyl 2-(4-fluorobenzylidene)hydrazinecarboxylate
CID 5339113
Ethyl 2-benzylidenehydrazinecarboxylate
CID 5368159
tert-Butyl (phenylmethylene)carbamate
CID 9859103
Ethyl 2-(2-fluorobenzylidene)hydrazinecarboxylate
CID 5339115
Butyl 2-(3-phenyl-2-propen-1-ylidene)hydrazinecarboxylate
CID 6894793
ethyl N-[(E)-(2,6-difluorophenyl)methylideneamino]carbamate
CID 6902012

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-benzylideneamino]carbamate?
The IUPAC name of tert-butyl N-[(E)-benzylideneamino]carbamate (CID 6898710) is tert-butyl N-[(E)-benzylideneamino]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-benzylideneamino]carbamate?
The canonical SMILES for tert-butyl N-[(E)-benzylideneamino]carbamate is CC(C)(C)OC(=O)N/N=C/c1ccccc1.
What is the InChIKey of tert-butyl N-[(E)-benzylideneamino]carbamate?
The InChIKey is LKKATZANDADGPR-UKTHLTGXSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-12(2,3)16-11(15)14-13-9-10-7-5-4-6-8-10/h4-9H,1-3H3,(H,14,15)/b13-9+.
What are the key properties of tert-butyl N-[(E)-benzylideneamino]carbamate?
tert-butyl N-[(E)-benzylideneamino]carbamate has a molecular weight of 220.27 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-benzylideneamino]carbamate is sourced from PubChem (CID 6898710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).