tert-butyl N-[2-[1-(3-bromothiophen-2-yl)ethylamino]butyl]carbamate

C15H25BrN2O2S — CID 107250780

IUPACtert-butyl N-[2-[1-(3-bromothiophen-2-yl)ethylamino]butyl]carbamate
SMILESCCC(CNC(=O)OC(C)(C)C)NC(C)c1sccc1Br
InChIInChI=1S/C15H25BrN2O2S/c1-6-11(9-17-14(19)20-15(3,4)5)18-10(2)13-12(16)7-8-21-13/h7-8,10-11,18H,6,9H2,1-5H3,(H,17,19)
InChIKeyGESCXAYYHMMILG-UHFFFAOYSA-N
MW377.35 g/mol
LogP4.46
Rot. Bonds6

About tert-butyl N-[2-[1-(3-bromothiophen-2-yl)ethylamino]butyl]carbamate

tert-butyl N-[2-[1-(3-bromothiophen-2-yl)ethylamino]butyl]carbamate (PubChem CID 107250780) has the molecular formula C15H25BrN2O2S and a molecular weight of 377.35 g/mol. Its IUPAC name is tert-butyl N-[2-[1-(3-bromothiophen-2-yl)ethylamino]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[1-(3-bromothiophen-2-yl)ethylamino]butyl]carbamate
PubChem CID107250780
Molecular FormulaC15H25BrN2O2S
Molecular Weight377.35 g/mol
Exact Mass376.08
IUPAC Nametert-butyl N-[2-[1-(3-bromothiophen-2-yl)ethylamino]butyl]carbamate
SMILESCCC(CNC(=O)OC(C)(C)C)NC(C)c1sccc1Br
InChIInChI=1S/C15H25BrN2O2S/c1-6-11(9-17-14(19)20-15(3,4)5)18-10(2)13-12(16)7-8-21-13/h7-8,10-11,18H,6,9H2,1-5H3,(H,17,19)
InChIKeyGESCXAYYHMMILG-UHFFFAOYSA-N
XLogP4.46
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.35
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[1-[1-(3-bromothiophen-2-yl)ethylamino]butan-2-yl]carbamate
CID 107250123
2-[1-(3-bromothiophen-2-yl)ethylamino]butan-1-ol
CID 43771158
tert-butyl N-[1-[1-(3-bromothiophen-2-yl)ethylamino]propan-2-yl]carbamate
CID 107247394
tert-butyl N-[2-[1-(5-bromo-2-fluorophenyl)ethylamino]butyl]carbamate
CID 107251064
tert-butyl N-[2-[1-(2,6-difluorophenyl)ethylamino]butyl]carbamate
CID 107251177
tert-butyl N-[2-[1-(3-methylphenyl)ethylamino]butyl]carbamate
CID 107251337
tert-butyl N-[4-[1-(3-bromothiophen-2-yl)ethylamino]cyclohexyl]carbamate
CID 103785654
tert-butyl N-[2-(3-methylpentan-2-ylamino)butyl]carbamate
CID 107251188
tert-butyl N-[2-[1-(3-bromothiophen-2-yl)ethylamino]ethyl]-N-propylcarbamate
CID 107246033
ethyl 2-[1-(3-bromothiophen-2-yl)ethylamino]propanoate
CID 61498304
tert-butyl N-[2-[1-(1,3-thiazol-2-yl)ethylamino]pentyl]carbamate
CID 107253798
tert-butyl N-[3-[1-(3-bromothiophen-2-yl)ethylamino]phenyl]carbamate
CID 107239784

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[1-(3-bromothiophen-2-yl)ethylamino]butyl]carbamate?
The IUPAC name of tert-butyl N-[2-[1-(3-bromothiophen-2-yl)ethylamino]butyl]carbamate (CID 107250780) is tert-butyl N-[2-[1-(3-bromothiophen-2-yl)ethylamino]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[1-(3-bromothiophen-2-yl)ethylamino]butyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[1-(3-bromothiophen-2-yl)ethylamino]butyl]carbamate is CCC(CNC(=O)OC(C)(C)C)NC(C)c1sccc1Br.
What is the InChIKey of tert-butyl N-[2-[1-(3-bromothiophen-2-yl)ethylamino]butyl]carbamate?
The InChIKey is GESCXAYYHMMILG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25BrN2O2S/c1-6-11(9-17-14(19)20-15(3,4)5)18-10(2)13-12(16)7-8-21-13/h7-8,10-11,18H,6,9H2,1-5H3,(H,17,19).
What are the key properties of tert-butyl N-[2-[1-(3-bromothiophen-2-yl)ethylamino]butyl]carbamate?
tert-butyl N-[2-[1-(3-bromothiophen-2-yl)ethylamino]butyl]carbamate has a molecular weight of 377.35 g/mol, XLogP of 4.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[1-(3-bromothiophen-2-yl)ethylamino]butyl]carbamate is sourced from PubChem (CID 107250780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).