N-[1-(3-bromothiophen-2-yl)ethyl]-3-butan-2-yloxyaniline

C16H20BrNOS — CID 63477114

IUPACN-[1-(3-bromothiophen-2-yl)ethyl]-3-butan-2-yloxyaniline
SMILESCCC(C)Oc1cccc(NC(C)c2sccc2Br)c1
InChIInChI=1S/C16H20BrNOS/c1-4-11(2)19-14-7-5-6-13(10-14)18-12(3)16-15(17)8-9-20-16/h5-12,18H,4H2,1-3H3
InChIKeyMXEIGKNJENEXHD-UHFFFAOYSA-N
MW354.31 g/mol
LogP5.86
Rot. Bonds6

About N-[1-(3-bromothiophen-2-yl)ethyl]-3-butan-2-yloxyaniline

N-[1-(3-bromothiophen-2-yl)ethyl]-3-butan-2-yloxyaniline (PubChem CID 63477114) has the molecular formula C16H20BrNOS and a molecular weight of 354.31 g/mol. Its IUPAC name is N-[1-(3-bromothiophen-2-yl)ethyl]-3-butan-2-yloxyaniline.

Molecular Properties

Compound NameN-[1-(3-bromothiophen-2-yl)ethyl]-3-butan-2-yloxyaniline
PubChem CID63477114
Molecular FormulaC16H20BrNOS
Molecular Weight354.31 g/mol
Exact Mass353.04
IUPAC NameN-[1-(3-bromothiophen-2-yl)ethyl]-3-butan-2-yloxyaniline
SMILESCCC(C)Oc1cccc(NC(C)c2sccc2Br)c1
InChIInChI=1S/C16H20BrNOS/c1-4-11(2)19-14-7-5-6-13(10-14)18-12(3)16-15(17)8-9-20-16/h5-12,18H,4H2,1-3H3
InChIKeyMXEIGKNJENEXHD-UHFFFAOYSA-N
XLogP5.86
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.31
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-(3-bromothiophen-2-yl)ethylamino]phenol
CID 43771069
N-[1-(3-bromothiophen-2-yl)ethyl]-3-(methoxymethyl)aniline
CID 43778897
3-butan-2-yloxy-N-(1-thiophen-3-ylethyl)aniline
CID 55060246
3-butan-2-yloxy-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]aniline
CID 63753113
3-ethoxy-N-[1-(3-methylthiophen-2-yl)ethyl]aniline
CID 63993267
N-[1-(3-bromothiophen-2-yl)ethyl]-3-pyrrolidin-1-ylaniline
CID 60943943
N-[3-[1-(3-bromothiophen-2-yl)ethylamino]phenyl]cyclopropanecarboxamide
CID 43766323
3-butan-2-yloxy-N-[1-(3-chlorophenyl)ethyl]aniline
CID 63476598
tert-butyl N-[3-[1-(3-bromothiophen-2-yl)ethylamino]phenyl]carbamate
CID 107239784
4-bromo-N-[1-(3-bromothiophen-2-yl)ethyl]-3-methylaniline
CID 43759920
ethyl 2-(3-butan-2-yloxyanilino)propanoate
CID 55208911
3-[(2S)-butan-2-yl]oxy-N-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]aniline
CID 129367586

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromothiophen-2-yl)ethyl]-3-butan-2-yloxyaniline?
The IUPAC name of N-[1-(3-bromothiophen-2-yl)ethyl]-3-butan-2-yloxyaniline (CID 63477114) is N-[1-(3-bromothiophen-2-yl)ethyl]-3-butan-2-yloxyaniline.
What is the SMILES notation for N-[1-(3-bromothiophen-2-yl)ethyl]-3-butan-2-yloxyaniline?
The canonical SMILES for N-[1-(3-bromothiophen-2-yl)ethyl]-3-butan-2-yloxyaniline is CCC(C)Oc1cccc(NC(C)c2sccc2Br)c1.
What is the InChIKey of N-[1-(3-bromothiophen-2-yl)ethyl]-3-butan-2-yloxyaniline?
The InChIKey is MXEIGKNJENEXHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNOS/c1-4-11(2)19-14-7-5-6-13(10-14)18-12(3)16-15(17)8-9-20-16/h5-12,18H,4H2,1-3H3.
What are the key properties of N-[1-(3-bromothiophen-2-yl)ethyl]-3-butan-2-yloxyaniline?
N-[1-(3-bromothiophen-2-yl)ethyl]-3-butan-2-yloxyaniline has a molecular weight of 354.31 g/mol, XLogP of 5.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromothiophen-2-yl)ethyl]-3-butan-2-yloxyaniline is sourced from PubChem (CID 63477114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).