2-(2-aminobutyl)-5-bromo-N-methyl-N-(2-methylsulfonylethyl)aniline

C14H23BrN2O2S — CID 79859437

IUPAC2-(2-aminobutyl)-5-bromo-N-methyl-N-(2-methylsulfonylethyl)aniline
SMILESCCC(N)Cc1ccc(Br)cc1N(C)CCS(C)(=O)=O
InChIInChI=1S/C14H23BrN2O2S/c1-4-13(16)9-11-5-6-12(15)10-14(11)17(2)7-8-20(3,18)19/h5-6,10,13H,4,7-9,16H2,1-3H3
InChIKeyNRFHHXSTNLHQSY-UHFFFAOYSA-N
MW363.32 g/mol
LogP2.21
Rot. Bonds7

About 2-(2-aminobutyl)-5-bromo-N-methyl-N-(2-methylsulfonylethyl)aniline

2-(2-aminobutyl)-5-bromo-N-methyl-N-(2-methylsulfonylethyl)aniline (PubChem CID 79859437) has the molecular formula C14H23BrN2O2S and a molecular weight of 363.32 g/mol. Its IUPAC name is 2-(2-aminobutyl)-5-bromo-N-methyl-N-(2-methylsulfonylethyl)aniline.

Molecular Properties

Compound Name2-(2-aminobutyl)-5-bromo-N-methyl-N-(2-methylsulfonylethyl)aniline
PubChem CID79859437
Molecular FormulaC14H23BrN2O2S
Molecular Weight363.32 g/mol
Exact Mass362.07
IUPAC Name2-(2-aminobutyl)-5-bromo-N-methyl-N-(2-methylsulfonylethyl)aniline
SMILESCCC(N)Cc1ccc(Br)cc1N(C)CCS(C)(=O)=O
InChIInChI=1S/C14H23BrN2O2S/c1-4-13(16)9-11-5-6-12(15)10-14(11)17(2)7-8-20(3,18)19/h5-6,10,13H,4,7-9,16H2,1-3H3
InChIKeyNRFHHXSTNLHQSY-UHFFFAOYSA-N
XLogP2.21
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.32
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-2-N-methyl-2-N-(2-methylsulfonylethyl)benzene-1,2-diamine
CID 79849633
N'-[2-(2-aminobutyl)-5-bromophenyl]-N,N,N'-trimethylpropane-1,3-diamine
CID 63793805
2-(2-aminobutyl)-5-bromo-N-(2-ethoxyethyl)-N-methylaniline
CID 81067248
2-(2-aminobutyl)-5-bromo-N-methyl-N-(2-methylbutyl)aniline
CID 55235251
4-(2-aminobutyl)-2-chloro-N-methyl-N-(2-methylsulfonylethyl)aniline
CID 81165724
2-(2-aminobutyl)-5-bromo-N,N-diethylaniline
CID 63787244
1-[4-bromo-2-[methyl(2-methylsulfonylethyl)amino]phenyl]ethanol
CID 82971235
2-(2-aminobutyl)-5-bromo-N-cyclopropyl-N-methylaniline
CID 55235438
2-(2-aminobutyl)-5-bromo-N,N-bis(2-methoxyethyl)aniline
CID 63817422
2-(2-aminobutyl)-5-bromo-N-(4-fluorophenyl)-N-methylaniline
CID 63815629
2-(2-aminobutyl)-5-bromo-N-methyl-N-(pyridin-3-ylmethyl)aniline
CID 63786995
2-(2-aminobutyl)-5-bromo-N-methyl-N-(1,3-thiazol-4-ylmethyl)aniline
CID 63795766

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminobutyl)-5-bromo-N-methyl-N-(2-methylsulfonylethyl)aniline?
The IUPAC name of 2-(2-aminobutyl)-5-bromo-N-methyl-N-(2-methylsulfonylethyl)aniline (CID 79859437) is 2-(2-aminobutyl)-5-bromo-N-methyl-N-(2-methylsulfonylethyl)aniline.
What is the SMILES notation for 2-(2-aminobutyl)-5-bromo-N-methyl-N-(2-methylsulfonylethyl)aniline?
The canonical SMILES for 2-(2-aminobutyl)-5-bromo-N-methyl-N-(2-methylsulfonylethyl)aniline is CCC(N)Cc1ccc(Br)cc1N(C)CCS(C)(=O)=O.
What is the InChIKey of 2-(2-aminobutyl)-5-bromo-N-methyl-N-(2-methylsulfonylethyl)aniline?
The InChIKey is NRFHHXSTNLHQSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrN2O2S/c1-4-13(16)9-11-5-6-12(15)10-14(11)17(2)7-8-20(3,18)19/h5-6,10,13H,4,7-9,16H2,1-3H3.
What are the key properties of 2-(2-aminobutyl)-5-bromo-N-methyl-N-(2-methylsulfonylethyl)aniline?
2-(2-aminobutyl)-5-bromo-N-methyl-N-(2-methylsulfonylethyl)aniline has a molecular weight of 363.32 g/mol, XLogP of 2.21, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminobutyl)-5-bromo-N-methyl-N-(2-methylsulfonylethyl)aniline is sourced from PubChem (CID 79859437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).