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

C17H21BrN2O2S — CID 107239784

IUPACtert-butyl N-[3-[1-(3-bromothiophen-2-yl)ethylamino]phenyl]carbamate
SMILESCC(Nc1cccc(NC(=O)OC(C)(C)C)c1)c1sccc1Br
InChIInChI=1S/C17H21BrN2O2S/c1-11(15-14(18)8-9-23-15)19-12-6-5-7-13(10-12)20-16(21)22-17(2,3)4/h5-11,19H,1-4H3,(H,20,21)
InChIKeySQKWRVDUHIPOQJ-UHFFFAOYSA-N
MW397.34 g/mol
LogP6.03
Rot. Bonds4

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

tert-butyl N-[3-[1-(3-bromothiophen-2-yl)ethylamino]phenyl]carbamate (PubChem CID 107239784) has the molecular formula C17H21BrN2O2S and a molecular weight of 397.34 g/mol. Its IUPAC name is tert-butyl N-[3-[1-(3-bromothiophen-2-yl)ethylamino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[1-(3-bromothiophen-2-yl)ethylamino]phenyl]carbamate
PubChem CID107239784
Molecular FormulaC17H21BrN2O2S
Molecular Weight397.34 g/mol
Exact Mass396.05
IUPAC Nametert-butyl N-[3-[1-(3-bromothiophen-2-yl)ethylamino]phenyl]carbamate
SMILESCC(Nc1cccc(NC(=O)OC(C)(C)C)c1)c1sccc1Br
InChIInChI=1S/C17H21BrN2O2S/c1-11(15-14(18)8-9-23-15)19-12-6-5-7-13(10-12)20-16(21)22-17(2,3)4/h5-11,19H,1-4H3,(H,20,21)
InChIKeySQKWRVDUHIPOQJ-UHFFFAOYSA-N
XLogP6.03
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.34
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[1-(3-bromothiophen-2-yl)ethylamino]phenyl]cyclopropanecarboxamide
CID 43766323
tert-butyl N-[3-[1-(2-bromo-4-fluorophenyl)ethylamino]phenyl]carbamate
CID 114068440
3-[1-(3-bromothiophen-2-yl)ethylamino]phenol
CID 43771069
tert-butyl N-[3-[1-(5-chlorothiophen-2-yl)ethylamino]phenyl]carbamate
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tert-butyl N-[3-[1-(2,3-difluorophenyl)ethylamino]phenyl]carbamate
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tert-butyl N-[2-methoxy-4-[1-(3-methylthiophen-2-yl)ethylamino]phenyl]carbamate
CID 113354897
N-[1-(3-bromothiophen-2-yl)ethyl]-3-butan-2-yloxyaniline
CID 63477114
tert-butyl N-[1-[1-(3-bromothiophen-2-yl)ethylamino]propan-2-yl]carbamate
CID 107247394
N-[1-(3-bromothiophen-2-yl)ethyl]-3-(methoxymethyl)aniline
CID 43778897
tert-butyl N-[2-[1-(3-bromothiophen-2-yl)ethylamino]butyl]carbamate
CID 107250780
tert-butyl N-[3-[1-(1-methylpyrazol-4-yl)ethylamino]phenyl]carbamate
CID 107239819
tert-butyl N-[4-[(3-bromothiophen-2-yl)methylamino]phenyl]carbamate
CID 104756602

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[1-(3-bromothiophen-2-yl)ethylamino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-[1-(3-bromothiophen-2-yl)ethylamino]phenyl]carbamate (CID 107239784) is tert-butyl N-[3-[1-(3-bromothiophen-2-yl)ethylamino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[1-(3-bromothiophen-2-yl)ethylamino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[1-(3-bromothiophen-2-yl)ethylamino]phenyl]carbamate is CC(Nc1cccc(NC(=O)OC(C)(C)C)c1)c1sccc1Br.
What is the InChIKey of tert-butyl N-[3-[1-(3-bromothiophen-2-yl)ethylamino]phenyl]carbamate?
The InChIKey is SQKWRVDUHIPOQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2O2S/c1-11(15-14(18)8-9-23-15)19-12-6-5-7-13(10-12)20-16(21)22-17(2,3)4/h5-11,19H,1-4H3,(H,20,21).
What are the key properties of tert-butyl N-[3-[1-(3-bromothiophen-2-yl)ethylamino]phenyl]carbamate?
tert-butyl N-[3-[1-(3-bromothiophen-2-yl)ethylamino]phenyl]carbamate has a molecular weight of 397.34 g/mol, XLogP of 6.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[1-(3-bromothiophen-2-yl)ethylamino]phenyl]carbamate is sourced from PubChem (CID 107239784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).