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

C16H27BrN2O2S — CID 107246033

IUPACtert-butyl N-[2-[1-(3-bromothiophen-2-yl)ethylamino]ethyl]-N-propylcarbamate
SMILESCCCN(CCNC(C)c1sccc1Br)C(=O)OC(C)(C)C
InChIInChI=1S/C16H27BrN2O2S/c1-6-9-19(15(20)21-16(3,4)5)10-8-18-12(2)14-13(17)7-11-22-14/h7,11-12,18H,6,8-10H2,1-5H3
InChIKeyXMLNAERYTQFCHJ-UHFFFAOYSA-N
MW391.38 g/mol
LogP4.81
Rot. Bonds7

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

tert-butyl N-[2-[1-(3-bromothiophen-2-yl)ethylamino]ethyl]-N-propylcarbamate (PubChem CID 107246033) has the molecular formula C16H27BrN2O2S and a molecular weight of 391.38 g/mol. Its IUPAC name is tert-butyl N-[2-[1-(3-bromothiophen-2-yl)ethylamino]ethyl]-N-propylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[1-(3-bromothiophen-2-yl)ethylamino]ethyl]-N-propylcarbamate
PubChem CID107246033
Molecular FormulaC16H27BrN2O2S
Molecular Weight391.38 g/mol
Exact Mass390.10
IUPAC Nametert-butyl N-[2-[1-(3-bromothiophen-2-yl)ethylamino]ethyl]-N-propylcarbamate
SMILESCCCN(CCNC(C)c1sccc1Br)C(=O)OC(C)(C)C
InChIInChI=1S/C16H27BrN2O2S/c1-6-9-19(15(20)21-16(3,4)5)10-8-18-12(2)14-13(17)7-11-22-14/h7,11-12,18H,6,8-10H2,1-5H3
InChIKeyXMLNAERYTQFCHJ-UHFFFAOYSA-N
XLogP4.81
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[2-[1-(3-bromothiophen-2-yl)ethylamino]ethyl]-N-cyclopropylcarbamate
CID 107246317
tert-butyl N-ethyl-N-[2-[1-(3-methylthiophen-2-yl)ethylamino]ethyl]carbamate
CID 103780690
tert-butyl N-[2-[1-(4-methyl-1,3-thiazol-5-yl)ethylamino]ethyl]-N-propylcarbamate
CID 103904692
tert-butyl N-[2-(1-phenylethylamino)ethyl]-N-propylcarbamate
CID 107246051
tert-butyl N-[2-[1-(3-chlorophenyl)ethylamino]ethyl]-N-propylcarbamate
CID 107246027
tert-butyl N-[1-[1-(3-bromothiophen-2-yl)ethylamino]propan-2-yl]carbamate
CID 107247394
tert-butyl N-[1-[1-(3-bromothiophen-2-yl)ethylamino]butan-2-yl]carbamate
CID 107250123
tert-butyl N-[2-[1-(3-bromothiophen-2-yl)ethylamino]butyl]carbamate
CID 107250780
tert-butyl N-[2-[(3,4-dibromophenyl)methylamino]ethyl]-N-propylcarbamate
CID 107246041
tert-butyl N-ethyl-N-[2-(1-phenylethylamino)ethyl]carbamate
CID 103716862
tert-butyl N-propyl-N-[2-(pyridin-4-ylmethylamino)ethyl]carbamate
CID 103846743
tert-butyl N-ethyl-N-[2-[1-(1,3-thiazol-5-yl)ethylamino]ethyl]carbamate
CID 103780681

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[1-(3-bromothiophen-2-yl)ethylamino]ethyl]-N-propylcarbamate?
The IUPAC name of tert-butyl N-[2-[1-(3-bromothiophen-2-yl)ethylamino]ethyl]-N-propylcarbamate (CID 107246033) is tert-butyl N-[2-[1-(3-bromothiophen-2-yl)ethylamino]ethyl]-N-propylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[1-(3-bromothiophen-2-yl)ethylamino]ethyl]-N-propylcarbamate?
The canonical SMILES for tert-butyl N-[2-[1-(3-bromothiophen-2-yl)ethylamino]ethyl]-N-propylcarbamate is CCCN(CCNC(C)c1sccc1Br)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[1-(3-bromothiophen-2-yl)ethylamino]ethyl]-N-propylcarbamate?
The InChIKey is XMLNAERYTQFCHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27BrN2O2S/c1-6-9-19(15(20)21-16(3,4)5)10-8-18-12(2)14-13(17)7-11-22-14/h7,11-12,18H,6,8-10H2,1-5H3.
What are the key properties of tert-butyl N-[2-[1-(3-bromothiophen-2-yl)ethylamino]ethyl]-N-propylcarbamate?
tert-butyl N-[2-[1-(3-bromothiophen-2-yl)ethylamino]ethyl]-N-propylcarbamate has a molecular weight of 391.38 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 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]ethyl]-N-propylcarbamate is sourced from PubChem (CID 107246033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).