tert-butyl N-[2-[1-(5-bromo-2-fluorophenyl)ethylamino]butyl]carbamate

C17H26BrFN2O2 — CID 107251064

IUPACtert-butyl N-[2-[1-(5-bromo-2-fluorophenyl)ethylamino]butyl]carbamate
SMILESCCC(CNC(=O)OC(C)(C)C)NC(C)c1cc(Br)ccc1F
InChIInChI=1S/C17H26BrFN2O2/c1-6-13(10-20-16(22)23-17(3,4)5)21-11(2)14-9-12(18)7-8-15(14)19/h7-9,11,13,21H,6,10H2,1-5H3,(H,20,22)
InChIKeyYRHUYVKCTNMIPS-UHFFFAOYSA-N
MW389.31 g/mol
LogP4.54
Rot. Bonds6

About tert-butyl N-[2-[1-(5-bromo-2-fluorophenyl)ethylamino]butyl]carbamate

tert-butyl N-[2-[1-(5-bromo-2-fluorophenyl)ethylamino]butyl]carbamate (PubChem CID 107251064) has the molecular formula C17H26BrFN2O2 and a molecular weight of 389.31 g/mol. Its IUPAC name is tert-butyl N-[2-[1-(5-bromo-2-fluorophenyl)ethylamino]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[1-(5-bromo-2-fluorophenyl)ethylamino]butyl]carbamate
PubChem CID107251064
Molecular FormulaC17H26BrFN2O2
Molecular Weight389.31 g/mol
Exact Mass388.12
IUPAC Nametert-butyl N-[2-[1-(5-bromo-2-fluorophenyl)ethylamino]butyl]carbamate
SMILESCCC(CNC(=O)OC(C)(C)C)NC(C)c1cc(Br)ccc1F
InChIInChI=1S/C17H26BrFN2O2/c1-6-13(10-20-16(22)23-17(3,4)5)21-11(2)14-9-12(18)7-8-15(14)19/h7-9,11,13,21H,6,10H2,1-5H3,(H,20,22)
InChIKeyYRHUYVKCTNMIPS-UHFFFAOYSA-N
XLogP4.54
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.31
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[2-[1-(2,5-difluorophenyl)ethylamino]butyl]carbamate
CID 107251325
tert-butyl N-[3-[1-(5-bromo-2-fluorophenyl)ethylamino]propyl]carbamate
CID 103781125
tert-butyl N-[2-[1-(2,6-difluorophenyl)ethylamino]butyl]carbamate
CID 107251177
tert-butyl N-[2-[1-(2,4-dibromophenyl)ethylamino]propyl]carbamate
CID 107248228
tert-butyl N-[1-[1-(4-bromo-2-fluorophenyl)ethylamino]butan-2-yl]carbamate
CID 107250497
N-[1-(5-bromo-2-fluorophenyl)ethyl]-1-methoxybutan-2-amine
CID 81338305
tert-butyl N-[2-[1-(2-fluorophenyl)ethylamino]pentyl]carbamate
CID 107253634
tert-butyl N-[2-[1-(3-bromothiophen-2-yl)ethylamino]butyl]carbamate
CID 107250780
tert-butyl N-[2-[1-(3-methylphenyl)ethylamino]butyl]carbamate
CID 107251337
tert-butyl N-[1-(5-bromo-2-fluorophenyl)-2-oxopropyl]carbamate
CID 66631756
tert-butyl N-[3-(5-bromo-2-fluorophenyl)prop-2-ynyl]carbamate
CID 162386642
tert-butyl N-[2-(5-bromo-2-fluorophenoxy)ethyl]carbamate
CID 138986153

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[1-(5-bromo-2-fluorophenyl)ethylamino]butyl]carbamate?
The IUPAC name of tert-butyl N-[2-[1-(5-bromo-2-fluorophenyl)ethylamino]butyl]carbamate (CID 107251064) is tert-butyl N-[2-[1-(5-bromo-2-fluorophenyl)ethylamino]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[1-(5-bromo-2-fluorophenyl)ethylamino]butyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[1-(5-bromo-2-fluorophenyl)ethylamino]butyl]carbamate is CCC(CNC(=O)OC(C)(C)C)NC(C)c1cc(Br)ccc1F.
What is the InChIKey of tert-butyl N-[2-[1-(5-bromo-2-fluorophenyl)ethylamino]butyl]carbamate?
The InChIKey is YRHUYVKCTNMIPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrFN2O2/c1-6-13(10-20-16(22)23-17(3,4)5)21-11(2)14-9-12(18)7-8-15(14)19/h7-9,11,13,21H,6,10H2,1-5H3,(H,20,22).
What are the key properties of tert-butyl N-[2-[1-(5-bromo-2-fluorophenyl)ethylamino]butyl]carbamate?
tert-butyl N-[2-[1-(5-bromo-2-fluorophenyl)ethylamino]butyl]carbamate has a molecular weight of 389.31 g/mol, XLogP of 4.54, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[1-(5-bromo-2-fluorophenyl)ethylamino]butyl]carbamate is sourced from PubChem (CID 107251064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).