tert-butyl N-[2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-2-ethylbutyl]carbamate

C16H26BrClN2O2S — CID 107252011

IUPACtert-butyl N-[2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-2-ethylbutyl]carbamate
SMILESCCC(CC)(CNC(=O)OC(C)(C)C)NCc1cc(Br)c(Cl)s1
InChIInChI=1S/C16H26BrClN2O2S/c1-6-16(7-2,10-19-14(21)22-15(3,4)5)20-9-11-8-12(17)13(18)23-11/h8,20H,6-7,9-10H2,1-5H3,(H,19,21)
InChIKeyPRAOTCYOESFRJX-UHFFFAOYSA-N
MW425.82 g/mol
LogP5.34
Rot. Bonds7

About tert-butyl N-[2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-2-ethylbutyl]carbamate

tert-butyl N-[2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-2-ethylbutyl]carbamate (PubChem CID 107252011) has the molecular formula C16H26BrClN2O2S and a molecular weight of 425.82 g/mol. Its IUPAC name is tert-butyl N-[2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-2-ethylbutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-2-ethylbutyl]carbamate
PubChem CID107252011
Molecular FormulaC16H26BrClN2O2S
Molecular Weight425.82 g/mol
Exact Mass424.06
IUPAC Nametert-butyl N-[2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-2-ethylbutyl]carbamate
SMILESCCC(CC)(CNC(=O)OC(C)(C)C)NCc1cc(Br)c(Cl)s1
InChIInChI=1S/C16H26BrClN2O2S/c1-6-16(7-2,10-19-14(21)22-15(3,4)5)20-9-11-8-12(17)13(18)23-11/h8,20H,6-7,9-10H2,1-5H3,(H,19,21)
InChIKeyPRAOTCYOESFRJX-UHFFFAOYSA-N
XLogP5.34
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.82
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[[2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]cyclopentyl]methyl]carbamate
CID 107251464
tert-butyl N-[2-ethyl-2-[(5-ethylfuran-2-yl)methylamino]butyl]carbamate
CID 107252008
tert-butyl N-[2-ethyl-2-[(2-methylpyrazol-3-yl)methylamino]butyl]carbamate
CID 103720598
tert-butyl N-[2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-1-cyclopropylethyl]carbamate
CID 107244007
tert-butyl N-[2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]ethyl]-N-propan-2-ylcarbamate
CID 107245718
tert-butyl N-[3-[(4-bromo-5-methylthiophen-2-yl)methylamino]-2,2-difluoropropyl]carbamate
CID 107257397
tert-butyl 4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]azepane-1-carboxylate
CID 107255053
tert-butyl N-[2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]ethyl]-N-cyclopropylcarbamate
CID 107246388
tert-butyl 2-[2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]ethyl]pyrrolidine-1-carboxylate
CID 107244514
tert-butyl N-[3-[(4-bromo-5-chlorothiophen-2-yl)methylamino]propyl]-N-cyclopropylcarbamate
CID 107242889
tert-butyl N-[2-[(5-ethylthiophen-2-yl)methylamino]-2,3-dimethylbutyl]carbamate
CID 107252627
tert-butyl N-[(4,5-dibromothiophen-2-yl)methylamino]carbamate
CID 107237310

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-2-ethylbutyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-2-ethylbutyl]carbamate (CID 107252011) is tert-butyl N-[2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-2-ethylbutyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-2-ethylbutyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-2-ethylbutyl]carbamate is CCC(CC)(CNC(=O)OC(C)(C)C)NCc1cc(Br)c(Cl)s1.
What is the InChIKey of tert-butyl N-[2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-2-ethylbutyl]carbamate?
The InChIKey is PRAOTCYOESFRJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BrClN2O2S/c1-6-16(7-2,10-19-14(21)22-15(3,4)5)20-9-11-8-12(17)13(18)23-11/h8,20H,6-7,9-10H2,1-5H3,(H,19,21).
What are the key properties of tert-butyl N-[2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-2-ethylbutyl]carbamate?
tert-butyl N-[2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-2-ethylbutyl]carbamate has a molecular weight of 425.82 g/mol, XLogP of 5.34, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-2-ethylbutyl]carbamate is sourced from PubChem (CID 107252011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).