N-[(5-bromothiophen-3-yl)methyl]-3-(diethylaminomethyl)aniline

C16H21BrN2S — CID 43727058

IUPACN-[(5-bromothiophen-3-yl)methyl]-3-(diethylaminomethyl)aniline
SMILESCCN(CC)Cc1cccc(NCc2csc(Br)c2)c1
InChIInChI=1S/C16H21BrN2S/c1-3-19(4-2)11-13-6-5-7-15(8-13)18-10-14-9-16(17)20-12-14/h5-9,12,18H,3-4,10-11H2,1-2H3
InChIKeyOWEBJDVOCXFOLZ-UHFFFAOYSA-N
MW353.33 g/mol
LogP4.96
Rot. Bonds7

About N-[(5-bromothiophen-3-yl)methyl]-3-(diethylaminomethyl)aniline

N-[(5-bromothiophen-3-yl)methyl]-3-(diethylaminomethyl)aniline (PubChem CID 43727058) has the molecular formula C16H21BrN2S and a molecular weight of 353.33 g/mol. Its IUPAC name is N-[(5-bromothiophen-3-yl)methyl]-3-(diethylaminomethyl)aniline.

Molecular Properties

Compound NameN-[(5-bromothiophen-3-yl)methyl]-3-(diethylaminomethyl)aniline
PubChem CID43727058
Molecular FormulaC16H21BrN2S
Molecular Weight353.33 g/mol
Exact Mass352.06
IUPAC NameN-[(5-bromothiophen-3-yl)methyl]-3-(diethylaminomethyl)aniline
SMILESCCN(CC)Cc1cccc(NCc2csc(Br)c2)c1
InChIInChI=1S/C16H21BrN2S/c1-3-19(4-2)11-13-6-5-7-15(8-13)18-10-14-9-16(17)20-12-14/h5-9,12,18H,3-4,10-11H2,1-2H3
InChIKeyOWEBJDVOCXFOLZ-UHFFFAOYSA-N
XLogP4.96
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.33
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(5-bromothiophen-3-yl)methyl]-3-(methoxymethyl)aniline
CID 43672271
N-[(4-chlorophenyl)methyl]-3-(diethylaminomethyl)aniline
CID 43435845
3-(diethylaminomethyl)-N-[(3-fluorophenyl)methyl]aniline
CID 43727006
N-[(5-bromothiophen-3-yl)methyl]-3-methoxyaniline
CID 43646990
N-[(5-bromothiophen-3-yl)methyl]-3-(pyrazol-1-ylmethyl)aniline
CID 43738885
3-(diethylaminomethyl)-N-[(1-methylpyrrol-3-yl)methyl]aniline
CID 66398542
N-[(5-bromothiophen-3-yl)methyl]-3-methylsulfonylaniline
CID 54861542
3-[(5-bromothiophen-3-yl)methylamino]benzonitrile
CID 43646973
3-[(5-bromothiophen-3-yl)methylamino]-N-ethylbenzamide
CID 43680774
3-(diethylaminomethyl)-N-[(1-ethylpyrazol-4-yl)methyl]aniline
CID 103720547
N-[(5-bromothiophen-3-yl)methyl]pyridin-3-amine
CID 43646901
N-[(5-bromothiophen-3-yl)methyl]-3-(difluoromethoxy)aniline
CID 43699084

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-3-yl)methyl]-3-(diethylaminomethyl)aniline?
The IUPAC name of N-[(5-bromothiophen-3-yl)methyl]-3-(diethylaminomethyl)aniline (CID 43727058) is N-[(5-bromothiophen-3-yl)methyl]-3-(diethylaminomethyl)aniline.
What is the SMILES notation for N-[(5-bromothiophen-3-yl)methyl]-3-(diethylaminomethyl)aniline?
The canonical SMILES for N-[(5-bromothiophen-3-yl)methyl]-3-(diethylaminomethyl)aniline is CCN(CC)Cc1cccc(NCc2csc(Br)c2)c1.
What is the InChIKey of N-[(5-bromothiophen-3-yl)methyl]-3-(diethylaminomethyl)aniline?
The InChIKey is OWEBJDVOCXFOLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2S/c1-3-19(4-2)11-13-6-5-7-15(8-13)18-10-14-9-16(17)20-12-14/h5-9,12,18H,3-4,10-11H2,1-2H3.
What are the key properties of N-[(5-bromothiophen-3-yl)methyl]-3-(diethylaminomethyl)aniline?
N-[(5-bromothiophen-3-yl)methyl]-3-(diethylaminomethyl)aniline has a molecular weight of 353.33 g/mol, XLogP of 4.96, 7 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]-3-(diethylaminomethyl)aniline is sourced from PubChem (CID 43727058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).