tert-butyl N-[2-[(5-bromothiophen-2-yl)methylamino]-2-phenylethyl]carbamate

C18H23BrN2O2S — CID 70312837

IUPACtert-butyl N-[2-[(5-bromothiophen-2-yl)methylamino]-2-phenylethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(NCc1ccc(Br)s1)c1ccccc1
InChIInChI=1S/C18H23BrN2O2S/c1-18(2,3)23-17(22)21-12-15(13-7-5-4-6-8-13)20-11-14-9-10-16(19)24-14/h4-10,15,20H,11-12H2,1-3H3,(H,21,22)
InChIKeyVJJZTKWNTBNNSJ-UHFFFAOYSA-N
MW411.37 g/mol
LogP4.87
Rot. Bonds6

About tert-butyl N-[2-[(5-bromothiophen-2-yl)methylamino]-2-phenylethyl]carbamate

tert-butyl N-[2-[(5-bromothiophen-2-yl)methylamino]-2-phenylethyl]carbamate (PubChem CID 70312837) has the molecular formula C18H23BrN2O2S and a molecular weight of 411.37 g/mol. Its IUPAC name is tert-butyl N-[2-[(5-bromothiophen-2-yl)methylamino]-2-phenylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(5-bromothiophen-2-yl)methylamino]-2-phenylethyl]carbamate
PubChem CID70312837
Molecular FormulaC18H23BrN2O2S
Molecular Weight411.37 g/mol
Exact Mass410.07
IUPAC Nametert-butyl N-[2-[(5-bromothiophen-2-yl)methylamino]-2-phenylethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(NCc1ccc(Br)s1)c1ccccc1
InChIInChI=1S/C18H23BrN2O2S/c1-18(2,3)23-17(22)21-12-15(13-7-5-4-6-8-13)20-11-14-9-10-16(19)24-14/h4-10,15,20H,11-12H2,1-3H3,(H,21,22)
InChIKeyVJJZTKWNTBNNSJ-UHFFFAOYSA-N
XLogP4.87
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.37
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(5-bromothiophen-2-yl)methylamino]-2-phenylethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(5-bromothiophen-2-yl)methylamino]-2-phenylethyl]carbamate (CID 70312837) is tert-butyl N-[2-[(5-bromothiophen-2-yl)methylamino]-2-phenylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(5-bromothiophen-2-yl)methylamino]-2-phenylethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(5-bromothiophen-2-yl)methylamino]-2-phenylethyl]carbamate is CC(C)(C)OC(=O)NCC(NCc1ccc(Br)s1)c1ccccc1.
What is the InChIKey of tert-butyl N-[2-[(5-bromothiophen-2-yl)methylamino]-2-phenylethyl]carbamate?
The InChIKey is VJJZTKWNTBNNSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN2O2S/c1-18(2,3)23-17(22)21-12-15(13-7-5-4-6-8-13)20-11-14-9-10-16(19)24-14/h4-10,15,20H,11-12H2,1-3H3,(H,21,22).
What are the key properties of tert-butyl N-[2-[(5-bromothiophen-2-yl)methylamino]-2-phenylethyl]carbamate?
tert-butyl N-[2-[(5-bromothiophen-2-yl)methylamino]-2-phenylethyl]carbamate has a molecular weight of 411.37 g/mol, XLogP of 4.87, 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-[(5-bromothiophen-2-yl)methylamino]-2-phenylethyl]carbamate is sourced from PubChem (CID 70312837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).