tert-butyl N-[4-[(3-bromothiophen-2-yl)methylamino]phenyl]carbamate

C16H19BrN2O2S — CID 104756602

IUPACtert-butyl N-[4-[(3-bromothiophen-2-yl)methylamino]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(NCc2sccc2Br)cc1
InChIInChI=1S/C16H19BrN2O2S/c1-16(2,3)21-15(20)19-12-6-4-11(5-7-12)18-10-14-13(17)8-9-22-14/h4-9,18H,10H2,1-3H3,(H,19,20)
InChIKeyIVDNPXZLVNHAGW-UHFFFAOYSA-N
MW383.31 g/mol
LogP5.47
Rot. Bonds4

About tert-butyl N-[4-[(3-bromothiophen-2-yl)methylamino]phenyl]carbamate

tert-butyl N-[4-[(3-bromothiophen-2-yl)methylamino]phenyl]carbamate (PubChem CID 104756602) has the molecular formula C16H19BrN2O2S and a molecular weight of 383.31 g/mol. Its IUPAC name is tert-butyl N-[4-[(3-bromothiophen-2-yl)methylamino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(3-bromothiophen-2-yl)methylamino]phenyl]carbamate
PubChem CID104756602
Molecular FormulaC16H19BrN2O2S
Molecular Weight383.31 g/mol
Exact Mass382.04
IUPAC Nametert-butyl N-[4-[(3-bromothiophen-2-yl)methylamino]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(NCc2sccc2Br)cc1
InChIInChI=1S/C16H19BrN2O2S/c1-16(2,3)21-15(20)19-12-6-4-11(5-7-12)18-10-14-13(17)8-9-22-14/h4-9,18H,10H2,1-3H3,(H,19,20)
InChIKeyIVDNPXZLVNHAGW-UHFFFAOYSA-N
XLogP5.47
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.31
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[2-[(3-bromothiophen-2-yl)methylamino]phenyl]carbamate
CID 107240265
tert-butyl N-[[3-[(3-bromothiophen-2-yl)methylamino]phenyl]methyl]carbamate
CID 104756662
tert-butyl N-[4-[[(3-bromothiophen-2-yl)methylamino]methyl]-1H-pyrazol-5-yl]carbamate
CID 107256103
tert-butyl N-[1-[[(3-bromothiophen-2-yl)methylamino]methyl]cyclobutyl]carbamate
CID 104756818
N-[4-[(3-bromothiophen-2-yl)methylamino]-2-methylphenyl]acetamide
CID 115379864
tert-butyl N-[3-[(3-aminothiophen-2-yl)methylamino]-4-fluorophenyl]carbamate
CID 107241046
tert-butyl N-[3-[1-(3-bromothiophen-2-yl)ethylamino]phenyl]carbamate
CID 107239784
tert-butyl N-[4-(prop-2-enylamino)phenyl]carbamate
CID 112980140
tert-butyl N-[4-[(trifluoromethylamino)methyl]phenyl]carbamate
CID 174812466
tert-butyl N-[[2-[(3-bromothiophen-2-yl)methylamino]cyclopentyl]methyl]carbamate
CID 103750525
4-bromoaniline;tert-butyl N-(4-bromophenyl)carbamate
CID 158972622
tert-butyl N-[4-(bromomethoxy)phenyl]carbamate
CID 142798016

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(3-bromothiophen-2-yl)methylamino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[(3-bromothiophen-2-yl)methylamino]phenyl]carbamate (CID 104756602) is tert-butyl N-[4-[(3-bromothiophen-2-yl)methylamino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(3-bromothiophen-2-yl)methylamino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(3-bromothiophen-2-yl)methylamino]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(NCc2sccc2Br)cc1.
What is the InChIKey of tert-butyl N-[4-[(3-bromothiophen-2-yl)methylamino]phenyl]carbamate?
The InChIKey is IVDNPXZLVNHAGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O2S/c1-16(2,3)21-15(20)19-12-6-4-11(5-7-12)18-10-14-13(17)8-9-22-14/h4-9,18H,10H2,1-3H3,(H,19,20).
What are the key properties of tert-butyl N-[4-[(3-bromothiophen-2-yl)methylamino]phenyl]carbamate?
tert-butyl N-[4-[(3-bromothiophen-2-yl)methylamino]phenyl]carbamate has a molecular weight of 383.31 g/mol, XLogP of 5.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(3-bromothiophen-2-yl)methylamino]phenyl]carbamate is sourced from PubChem (CID 104756602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).