tert-butyl N-[(E)-4-[(5-bromo-3-pyridinyl)methylamino]but-2-enyl]carbamate

C15H22BrN3O2 — CID 107253146

IUPACtert-butyl N-[(E)-4-[(5-bromo-3-pyridinyl)methylamino]but-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NC/C=C/CNCc1cncc(Br)c1
InChIInChI=1S/C15H22BrN3O2/c1-15(2,3)21-14(20)19-7-5-4-6-17-9-12-8-13(16)11-18-10-12/h4-5,8,10-11,17H,6-7,9H2,1-3H3,(H,19,20)/b5-4+
InChIKeyGHKZGRHEQCMACD-SNAWJCMRSA-N
MW356.26 g/mol
LogP3.01
Rot. Bonds6

About tert-butyl N-[(E)-4-[(5-bromo-3-pyridinyl)methylamino]but-2-enyl]carbamate

tert-butyl N-[(E)-4-[(5-bromo-3-pyridinyl)methylamino]but-2-enyl]carbamate (PubChem CID 107253146) has the molecular formula C15H22BrN3O2 and a molecular weight of 356.26 g/mol. Its IUPAC name is tert-butyl N-[(E)-4-[(5-bromo-3-pyridinyl)methylamino]but-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-4-[(5-bromo-3-pyridinyl)methylamino]but-2-enyl]carbamate
PubChem CID107253146
Molecular FormulaC15H22BrN3O2
Molecular Weight356.26 g/mol
Exact Mass355.09
IUPAC Nametert-butyl N-[(E)-4-[(5-bromo-3-pyridinyl)methylamino]but-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NC/C=C/CNCc1cncc(Br)c1
InChIInChI=1S/C15H22BrN3O2/c1-15(2,3)21-14(20)19-7-5-4-6-17-9-12-8-13(16)11-18-10-12/h4-5,8,10-11,17H,6-7,9H2,1-3H3,(H,19,20)/b5-4+
InChIKeyGHKZGRHEQCMACD-SNAWJCMRSA-N
XLogP3.01
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.26
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(E)-4-(pyrimidin-5-ylmethylamino)but-2-enyl]carbamate
CID 107252697
tert-butyl N-[2-[(5-bromo-3-pyridinyl)methylamino]hexyl]carbamate
CID 104857007
tert-butyl N-[(E)-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]but-2-enyl]carbamate
CID 107252707
tert-butyl N-[4-[(5-bromo-3-pyridinyl)methylamino]cyclohexyl]carbamate
CID 104856976
tert-butyl N-[(E)-4-[(1-propan-2-ylpyrazol-4-yl)methylamino]but-2-enyl]carbamate
CID 107299180
tert-butyl N-[(E)-4-[(3-chloro-5-fluorophenyl)methylamino]but-2-enyl]carbamate
CID 107253317
tert-butyl N-[(E)-4-[[4-(difluoromethyl)phenyl]methylamino]but-2-enyl]carbamate
CID 107253306
tert-butyl N-[(E)-4-[(2,3,4-trihydroxyphenyl)methylamino]but-2-enyl]carbamate
CID 107731069
tert-butyl N-[3-(5-fluoro-3-pyridinyl)prop-2-enyl]carbamate
CID 169466948
tert-butyl N-[(E)-4-[(5-chloro-2-fluorophenyl)methylamino]but-2-enyl]carbamate
CID 107253184
tert-butyl N-[2-(pyrimidin-5-ylmethylamino)ethyl]carbamate
CID 103740122
tert-butyl N-[3-(4-bromo-2,6-difluorophenyl)prop-2-enyl]carbamate
CID 169468584

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-4-[(5-bromo-3-pyridinyl)methylamino]but-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[(E)-4-[(5-bromo-3-pyridinyl)methylamino]but-2-enyl]carbamate (CID 107253146) is tert-butyl N-[(E)-4-[(5-bromo-3-pyridinyl)methylamino]but-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-4-[(5-bromo-3-pyridinyl)methylamino]but-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(E)-4-[(5-bromo-3-pyridinyl)methylamino]but-2-enyl]carbamate is CC(C)(C)OC(=O)NC/C=C/CNCc1cncc(Br)c1.
What is the InChIKey of tert-butyl N-[(E)-4-[(5-bromo-3-pyridinyl)methylamino]but-2-enyl]carbamate?
The InChIKey is GHKZGRHEQCMACD-SNAWJCMRSA-N. The full InChI is InChI=1S/C15H22BrN3O2/c1-15(2,3)21-14(20)19-7-5-4-6-17-9-12-8-13(16)11-18-10-12/h4-5,8,10-11,17H,6-7,9H2,1-3H3,(H,19,20)/b5-4+.
What are the key properties of tert-butyl N-[(E)-4-[(5-bromo-3-pyridinyl)methylamino]but-2-enyl]carbamate?
tert-butyl N-[(E)-4-[(5-bromo-3-pyridinyl)methylamino]but-2-enyl]carbamate has a molecular weight of 356.26 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-4-[(5-bromo-3-pyridinyl)methylamino]but-2-enyl]carbamate is sourced from PubChem (CID 107253146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).