tert-butyl N-[4-(2-amino-5-bromophenyl)but-3-enyl]carbamate

C15H21BrN2O2 — CID 170491530

IUPACtert-butyl N-[4-(2-amino-5-bromophenyl)but-3-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC=Cc1cc(Br)ccc1N
InChIInChI=1S/C15H21BrN2O2/c1-15(2,3)20-14(19)18-9-5-4-6-11-10-12(16)7-8-13(11)17/h4,6-8,10H,5,9,17H2,1-3H3,(H,18,19)
InChIKeyWLQQVAMNKSCJEO-UHFFFAOYSA-N
MW341.25 g/mol
LogP3.96
Rot. Bonds4

About tert-butyl N-[4-(2-amino-5-bromophenyl)but-3-enyl]carbamate

tert-butyl N-[4-(2-amino-5-bromophenyl)but-3-enyl]carbamate (PubChem CID 170491530) has the molecular formula C15H21BrN2O2 and a molecular weight of 341.25 g/mol. Its IUPAC name is tert-butyl N-[4-(2-amino-5-bromophenyl)but-3-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(2-amino-5-bromophenyl)but-3-enyl]carbamate
PubChem CID170491530
Molecular FormulaC15H21BrN2O2
Molecular Weight341.25 g/mol
Exact Mass340.08
IUPAC Nametert-butyl N-[4-(2-amino-5-bromophenyl)but-3-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC=Cc1cc(Br)ccc1N
InChIInChI=1S/C15H21BrN2O2/c1-15(2,3)20-14(19)18-9-5-4-6-11-10-12(16)7-8-13(11)17/h4,6-8,10H,5,9,17H2,1-3H3,(H,18,19)
InChIKeyWLQQVAMNKSCJEO-UHFFFAOYSA-N
XLogP3.96
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-amino-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoate
CID 170491355
tert-butyl N-[4-(4,5-diamino-2-methylphenyl)but-3-enyl]carbamate
CID 170490406
tert-butyl N-[4-(2-amino-4-methoxyphenyl)but-3-enyl]carbamate
CID 170490551
tert-butyl N-[4-(5-aminonaphthalen-1-yl)but-3-enyl]carbamate
CID 170491208
tert-butyl N-[3-(5-bromo-2-fluorophenyl)prop-2-enyl]carbamate
CID 169468547
tert-butyl N-[4-(3-amino-4-methoxyphenyl)but-3-enyl]carbamate
CID 170490557
tert-butyl N-[4-(2-formyl-4-hydroxyphenyl)but-3-enyl]carbamate
CID 170490295
tert-butyl N-[4-(5-chloro-2-methylphenyl)but-3-enyl]carbamate
CID 170489959
tert-butyl N-[2-(4-bromo-2-formylphenoxy)ethyl]carbamate
CID 126961724
methyl 4-hydroxy-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoate
CID 170491041
tert-butyl N-[4-(2-fluoro-5-hydroxyphenyl)but-3-enyl]carbamate
CID 170490029
tert-butyl N-[4-(2-chloro-5-hydroxyphenyl)but-3-enyl]carbamate
CID 170490027

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(2-amino-5-bromophenyl)but-3-enyl]carbamate?
The IUPAC name of tert-butyl N-[4-(2-amino-5-bromophenyl)but-3-enyl]carbamate (CID 170491530) is tert-butyl N-[4-(2-amino-5-bromophenyl)but-3-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(2-amino-5-bromophenyl)but-3-enyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(2-amino-5-bromophenyl)but-3-enyl]carbamate is CC(C)(C)OC(=O)NCCC=Cc1cc(Br)ccc1N.
What is the InChIKey of tert-butyl N-[4-(2-amino-5-bromophenyl)but-3-enyl]carbamate?
The InChIKey is WLQQVAMNKSCJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O2/c1-15(2,3)20-14(19)18-9-5-4-6-11-10-12(16)7-8-13(11)17/h4,6-8,10H,5,9,17H2,1-3H3,(H,18,19).
What are the key properties of tert-butyl N-[4-(2-amino-5-bromophenyl)but-3-enyl]carbamate?
tert-butyl N-[4-(2-amino-5-bromophenyl)but-3-enyl]carbamate has a molecular weight of 341.25 g/mol, XLogP of 3.96, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(2-amino-5-bromophenyl)but-3-enyl]carbamate is sourced from PubChem (CID 170491530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).