N-[(5-bromothiophen-3-yl)methyl]-2-[1-(ethylamino)ethyl]-3-fluoro-N-methylaniline

C16H20BrFN2S — CID 63532085

IUPACN-[(5-bromothiophen-3-yl)methyl]-2-[1-(ethylamino)ethyl]-3-fluoro-N-methylaniline
SMILESCCNC(C)c1c(F)cccc1N(C)Cc1csc(Br)c1
InChIInChI=1S/C16H20BrFN2S/c1-4-19-11(2)16-13(18)6-5-7-14(16)20(3)9-12-8-15(17)21-10-12/h5-8,10-11,19H,4,9H2,1-3H3
InChIKeyLZWPINNZGIFJGO-UHFFFAOYSA-N
MW371.32 g/mol
LogP4.96
Rot. Bonds6

About N-[(5-bromothiophen-3-yl)methyl]-2-[1-(ethylamino)ethyl]-3-fluoro-N-methylaniline

N-[(5-bromothiophen-3-yl)methyl]-2-[1-(ethylamino)ethyl]-3-fluoro-N-methylaniline (PubChem CID 63532085) has the molecular formula C16H20BrFN2S and a molecular weight of 371.32 g/mol. Its IUPAC name is N-[(5-bromothiophen-3-yl)methyl]-2-[1-(ethylamino)ethyl]-3-fluoro-N-methylaniline.

Molecular Properties

Compound NameN-[(5-bromothiophen-3-yl)methyl]-2-[1-(ethylamino)ethyl]-3-fluoro-N-methylaniline
PubChem CID63532085
Molecular FormulaC16H20BrFN2S
Molecular Weight371.32 g/mol
Exact Mass370.05
IUPAC NameN-[(5-bromothiophen-3-yl)methyl]-2-[1-(ethylamino)ethyl]-3-fluoro-N-methylaniline
SMILESCCNC(C)c1c(F)cccc1N(C)Cc1csc(Br)c1
InChIInChI=1S/C16H20BrFN2S/c1-4-19-11(2)16-13(18)6-5-7-14(16)20(3)9-12-8-15(17)21-10-12/h5-8,10-11,19H,4,9H2,1-3H3
InChIKeyLZWPINNZGIFJGO-UHFFFAOYSA-N
XLogP4.96
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.32
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(ethylamino)ethyl]-3-fluoro-N-methyl-N-[(2-methylfuran-3-yl)methyl]aniline
CID 61426442
5-[2-[1-(ethylamino)ethyl]-3-fluoro-N-methylanilino]pentan-1-ol
CID 107200509
(1R)-1-[2-[(5-bromothiophen-3-yl)methyl-methylamino]phenyl]propan-1-ol
CID 103959914
N-ethyl-2-[1-(ethylamino)ethyl]-3-fluoro-N-propylaniline
CID 43284613
N-[(5-bromothiophen-3-yl)methyl]-N-methyl-2-[1-(methylamino)propyl]aniline
CID 115995013
N-[(5-bromothiophen-3-yl)methyl]-1-(2,6-difluorophenyl)propan-2-amine
CID 54864200
N-[(5-bromothiophen-3-yl)methyl]-2-(chloromethyl)-N-methylaniline
CID 63541636
[2-[(5-bromothiophen-3-yl)methyl-methylamino]phenyl]methanol
CID 54982683
1-[2-[(3-bromophenyl)methyl-methylamino]-6-fluorophenyl]ethanol
CID 61416210
N-benzyl-4-[1-(ethylamino)ethyl]-2-fluoro-N-methylaniline
CID 43284102
N-(1-cyclopropylethyl)-2-[1-(ethylamino)ethyl]-3-fluoro-N-methylaniline
CID 43569241
2-(2-aminobutyl)-N-[(5-bromothiophen-3-yl)methyl]-3-chloro-N-methylaniline
CID 63816363

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-3-yl)methyl]-2-[1-(ethylamino)ethyl]-3-fluoro-N-methylaniline?
The IUPAC name of N-[(5-bromothiophen-3-yl)methyl]-2-[1-(ethylamino)ethyl]-3-fluoro-N-methylaniline (CID 63532085) is N-[(5-bromothiophen-3-yl)methyl]-2-[1-(ethylamino)ethyl]-3-fluoro-N-methylaniline.
What is the SMILES notation for N-[(5-bromothiophen-3-yl)methyl]-2-[1-(ethylamino)ethyl]-3-fluoro-N-methylaniline?
The canonical SMILES for N-[(5-bromothiophen-3-yl)methyl]-2-[1-(ethylamino)ethyl]-3-fluoro-N-methylaniline is CCNC(C)c1c(F)cccc1N(C)Cc1csc(Br)c1.
What is the InChIKey of N-[(5-bromothiophen-3-yl)methyl]-2-[1-(ethylamino)ethyl]-3-fluoro-N-methylaniline?
The InChIKey is LZWPINNZGIFJGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrFN2S/c1-4-19-11(2)16-13(18)6-5-7-14(16)20(3)9-12-8-15(17)21-10-12/h5-8,10-11,19H,4,9H2,1-3H3.
What are the key properties of N-[(5-bromothiophen-3-yl)methyl]-2-[1-(ethylamino)ethyl]-3-fluoro-N-methylaniline?
N-[(5-bromothiophen-3-yl)methyl]-2-[1-(ethylamino)ethyl]-3-fluoro-N-methylaniline has a molecular weight of 371.32 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-3-yl)methyl]-2-[1-(ethylamino)ethyl]-3-fluoro-N-methylaniline is sourced from PubChem (CID 63532085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).