N-[(5-bromothiophen-3-yl)methyl]-N-methyl-2-[1-(methylamino)propyl]aniline

C16H21BrN2S — CID 115995013

IUPACN-[(5-bromothiophen-3-yl)methyl]-N-methyl-2-[1-(methylamino)propyl]aniline
SMILESCCC(NC)c1ccccc1N(C)Cc1csc(Br)c1
InChIInChI=1S/C16H21BrN2S/c1-4-14(18-2)13-7-5-6-8-15(13)19(3)10-12-9-16(17)20-11-12/h5-9,11,14,18H,4,10H2,1-3H3
InChIKeyIJGAVGZRFVIQFK-UHFFFAOYSA-N
MW353.33 g/mol
LogP4.82
Rot. Bonds6

About N-[(5-bromothiophen-3-yl)methyl]-N-methyl-2-[1-(methylamino)propyl]aniline

N-[(5-bromothiophen-3-yl)methyl]-N-methyl-2-[1-(methylamino)propyl]aniline (PubChem CID 115995013) has the molecular formula C16H21BrN2S and a molecular weight of 353.33 g/mol. Its IUPAC name is N-[(5-bromothiophen-3-yl)methyl]-N-methyl-2-[1-(methylamino)propyl]aniline.

Molecular Properties

Compound NameN-[(5-bromothiophen-3-yl)methyl]-N-methyl-2-[1-(methylamino)propyl]aniline
PubChem CID115995013
Molecular FormulaC16H21BrN2S
Molecular Weight353.33 g/mol
Exact Mass352.06
IUPAC NameN-[(5-bromothiophen-3-yl)methyl]-N-methyl-2-[1-(methylamino)propyl]aniline
SMILESCCC(NC)c1ccccc1N(C)Cc1csc(Br)c1
InChIInChI=1S/C16H21BrN2S/c1-4-14(18-2)13-7-5-6-8-15(13)19(3)10-12-9-16(17)20-11-12/h5-9,11,14,18H,4,10H2,1-3H3
InChIKeyIJGAVGZRFVIQFK-UHFFFAOYSA-N
XLogP4.82
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.33
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-1-[2-[(5-bromothiophen-3-yl)methyl-methylamino]phenyl]propan-1-ol
CID 103959914
N-[(5-bromothiophen-3-yl)methyl]-2-(chloromethyl)-N-methylaniline
CID 63541636
[2-[(5-bromothiophen-3-yl)methyl-methylamino]phenyl]methanol
CID 54982683
N-(furan-2-ylmethyl)-N-methyl-2-[1-(methylamino)propyl]aniline
CID 112677880
2-(2-aminobutyl)-N-[(5-bromothiophen-3-yl)methyl]-3-chloro-N-methylaniline
CID 63816363
N-[(5-bromothiophen-3-yl)methyl]-2-[1-(ethylamino)ethyl]-3-fluoro-N-methylaniline
CID 63532085
1-(3-bromophenyl)-N'-[(5-bromothiophen-3-yl)methyl]-N,N'-dimethylpropane-1,3-diamine
CID 63493560
N-[(5-bromothiophen-3-yl)methyl]-2-chloro-N-methyl-4-(methylaminomethyl)aniline
CID 81148561
1-[3-bromo-4-[(5-bromothiophen-3-yl)methyl-methylamino]phenyl]ethanol
CID 55130341
2-bromo-6-[(5-bromothiophen-3-yl)methyl-methylamino]benzenecarbothioamide
CID 114882178
2-[(5-bromothiophen-3-yl)methyl-methylamino]-6-chlorobenzaldehyde
CID 63535975
N-methyl-2-[1-(methylamino)propyl]-N-(4-methylpentan-2-yl)aniline
CID 112678050

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-3-yl)methyl]-N-methyl-2-[1-(methylamino)propyl]aniline?
The IUPAC name of N-[(5-bromothiophen-3-yl)methyl]-N-methyl-2-[1-(methylamino)propyl]aniline (CID 115995013) is N-[(5-bromothiophen-3-yl)methyl]-N-methyl-2-[1-(methylamino)propyl]aniline.
What is the SMILES notation for N-[(5-bromothiophen-3-yl)methyl]-N-methyl-2-[1-(methylamino)propyl]aniline?
The canonical SMILES for N-[(5-bromothiophen-3-yl)methyl]-N-methyl-2-[1-(methylamino)propyl]aniline is CCC(NC)c1ccccc1N(C)Cc1csc(Br)c1.
What is the InChIKey of N-[(5-bromothiophen-3-yl)methyl]-N-methyl-2-[1-(methylamino)propyl]aniline?
The InChIKey is IJGAVGZRFVIQFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2S/c1-4-14(18-2)13-7-5-6-8-15(13)19(3)10-12-9-16(17)20-11-12/h5-9,11,14,18H,4,10H2,1-3H3.
What are the key properties of N-[(5-bromothiophen-3-yl)methyl]-N-methyl-2-[1-(methylamino)propyl]aniline?
N-[(5-bromothiophen-3-yl)methyl]-N-methyl-2-[1-(methylamino)propyl]aniline has a molecular weight of 353.33 g/mol, XLogP of 4.82, 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]-N-methyl-2-[1-(methylamino)propyl]aniline is sourced from PubChem (CID 115995013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).