4-(1-aminoethyl)-N-[(4-bromothiophen-2-yl)methyl]-2-fluoro-N-methylaniline

C14H16BrFN2S — CID 54984893

IUPAC4-(1-aminoethyl)-N-[(4-bromothiophen-2-yl)methyl]-2-fluoro-N-methylaniline
SMILESCC(N)c1ccc(N(C)Cc2cc(Br)cs2)c(F)c1
InChIInChI=1S/C14H16BrFN2S/c1-9(17)10-3-4-14(13(16)5-10)18(2)7-12-6-11(15)8-19-12/h3-6,8-9H,7,17H2,1-2H3
InChIKeyJLKBSDJVTZFEPZ-UHFFFAOYSA-N
MW343.27 g/mol
LogP4.31
Rot. Bonds4

About 4-(1-aminoethyl)-N-[(4-bromothiophen-2-yl)methyl]-2-fluoro-N-methylaniline

4-(1-aminoethyl)-N-[(4-bromothiophen-2-yl)methyl]-2-fluoro-N-methylaniline (PubChem CID 54984893) has the molecular formula C14H16BrFN2S and a molecular weight of 343.27 g/mol. Its IUPAC name is 4-(1-aminoethyl)-N-[(4-bromothiophen-2-yl)methyl]-2-fluoro-N-methylaniline.

Molecular Properties

Compound Name4-(1-aminoethyl)-N-[(4-bromothiophen-2-yl)methyl]-2-fluoro-N-methylaniline
PubChem CID54984893
Molecular FormulaC14H16BrFN2S
Molecular Weight343.27 g/mol
Exact Mass342.02
IUPAC Name4-(1-aminoethyl)-N-[(4-bromothiophen-2-yl)methyl]-2-fluoro-N-methylaniline
SMILESCC(N)c1ccc(N(C)Cc2cc(Br)cs2)c(F)c1
InChIInChI=1S/C14H16BrFN2S/c1-9(17)10-3-4-14(13(16)5-10)18(2)7-12-6-11(15)8-19-12/h3-6,8-9H,7,17H2,1-2H3
InChIKeyJLKBSDJVTZFEPZ-UHFFFAOYSA-N
XLogP4.31
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.27
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(1R)-1-aminoethyl]-2-fluoro-N-methyl-N-(thiophen-3-ylmethyl)aniline
CID 63368274
4-[(1R)-1-aminoethyl]-N-ethyl-2-fluoro-N-methylaniline
CID 63368247
4-[(1R)-1-aminoethyl]-N-[(4-chlorophenyl)methyl]-2-fluoro-N-methylaniline
CID 63369395
4-[(1S)-1-aminoethyl]-N-[(4-chlorophenyl)methyl]-2-fluoro-N-methylaniline
CID 78934897
N-[(4-bromothiophen-2-yl)methyl]-2-fluoro-N-methyl-4-(methylaminomethyl)aniline
CID 54984847
4-[(1S)-1-aminoethyl]-2-fluoro-N-methyl-N-[(2-methylfuran-3-yl)methyl]aniline
CID 78934703
2-[4-[(1S)-1-aminoethyl]-2-fluoro-N-methylanilino]ethanol
CID 78934460
4-(1-aminoethyl)-2-fluoro-N,N-dimethylaniline
CID 43188895
2-(2-aminoethyl)-N-[(4-bromothiophen-2-yl)methyl]-4-fluoro-N-methylaniline
CID 63787358
(1R)-1-[4-[(4-bromophenyl)methyl-methylamino]-3-fluorophenyl]ethanol
CID 63370984
4-(aminomethyl)-N-[(4-bromothiophen-2-yl)methyl]-2,3-difluoro-N-methylaniline
CID 107932817
1-(4-bromo-3-fluorophenyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methylethane-1,2-diamine
CID 81436423

Frequently Asked Questions

What is the IUPAC name of 4-(1-aminoethyl)-N-[(4-bromothiophen-2-yl)methyl]-2-fluoro-N-methylaniline?
The IUPAC name of 4-(1-aminoethyl)-N-[(4-bromothiophen-2-yl)methyl]-2-fluoro-N-methylaniline (CID 54984893) is 4-(1-aminoethyl)-N-[(4-bromothiophen-2-yl)methyl]-2-fluoro-N-methylaniline.
What is the SMILES notation for 4-(1-aminoethyl)-N-[(4-bromothiophen-2-yl)methyl]-2-fluoro-N-methylaniline?
The canonical SMILES for 4-(1-aminoethyl)-N-[(4-bromothiophen-2-yl)methyl]-2-fluoro-N-methylaniline is CC(N)c1ccc(N(C)Cc2cc(Br)cs2)c(F)c1.
What is the InChIKey of 4-(1-aminoethyl)-N-[(4-bromothiophen-2-yl)methyl]-2-fluoro-N-methylaniline?
The InChIKey is JLKBSDJVTZFEPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrFN2S/c1-9(17)10-3-4-14(13(16)5-10)18(2)7-12-6-11(15)8-19-12/h3-6,8-9H,7,17H2,1-2H3.
What are the key properties of 4-(1-aminoethyl)-N-[(4-bromothiophen-2-yl)methyl]-2-fluoro-N-methylaniline?
4-(1-aminoethyl)-N-[(4-bromothiophen-2-yl)methyl]-2-fluoro-N-methylaniline has a molecular weight of 343.27 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-aminoethyl)-N-[(4-bromothiophen-2-yl)methyl]-2-fluoro-N-methylaniline is sourced from PubChem (CID 54984893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).