2-(2-aminobutyl)-5-bromo-N-methyl-N-(1,3-thiazol-4-ylmethyl)aniline

C15H20BrN3S — CID 63795766

IUPAC2-(2-aminobutyl)-5-bromo-N-methyl-N-(1,3-thiazol-4-ylmethyl)aniline
SMILESCCC(N)Cc1ccc(Br)cc1N(C)Cc1cscn1
InChIInChI=1S/C15H20BrN3S/c1-3-13(17)6-11-4-5-12(16)7-15(11)19(2)8-14-9-20-10-18-14/h4-5,7,9-10,13H,3,6,8,17H2,1-2H3
InChIKeyZDWSSYKJMSLHIQ-UHFFFAOYSA-N
MW354.32 g/mol
LogP3.82
Rot. Bonds6

About 2-(2-aminobutyl)-5-bromo-N-methyl-N-(1,3-thiazol-4-ylmethyl)aniline

2-(2-aminobutyl)-5-bromo-N-methyl-N-(1,3-thiazol-4-ylmethyl)aniline (PubChem CID 63795766) has the molecular formula C15H20BrN3S and a molecular weight of 354.32 g/mol. Its IUPAC name is 2-(2-aminobutyl)-5-bromo-N-methyl-N-(1,3-thiazol-4-ylmethyl)aniline.

Molecular Properties

Compound Name2-(2-aminobutyl)-5-bromo-N-methyl-N-(1,3-thiazol-4-ylmethyl)aniline
PubChem CID63795766
Molecular FormulaC15H20BrN3S
Molecular Weight354.32 g/mol
Exact Mass353.06
IUPAC Name2-(2-aminobutyl)-5-bromo-N-methyl-N-(1,3-thiazol-4-ylmethyl)aniline
SMILESCCC(N)Cc1ccc(Br)cc1N(C)Cc1cscn1
InChIInChI=1S/C15H20BrN3S/c1-3-13(17)6-11-4-5-12(16)7-15(11)19(2)8-14-9-20-10-18-14/h4-5,7,9-10,13H,3,6,8,17H2,1-2H3
InChIKeyZDWSSYKJMSLHIQ-UHFFFAOYSA-N
XLogP3.82
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.32
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-aminobutyl)-5-bromo-N-methyl-N-(2-methylbutyl)aniline
CID 55235251
2-(2-aminobutyl)-5-bromo-N-methyl-N-(pyridin-3-ylmethyl)aniline
CID 63786995
N'-[2-(2-aminobutyl)-5-bromophenyl]-N,N,N'-trimethylpropane-1,3-diamine
CID 63793805
2-(2-aminobutyl)-5-bromo-N,N-diethylaniline
CID 63787244
2-(2-aminobutyl)-5-bromo-N-(2-ethoxyethyl)-N-methylaniline
CID 81067248
2-[(1R)-1-aminopropyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)aniline
CID 103958767
4-bromo-N-methyl-2-nitro-N-(1,3-thiazol-4-ylmethyl)aniline
CID 55010017
2-(2-aminobutyl)-5-bromo-N-methyl-N-(2-methylsulfonylethyl)aniline
CID 79859437
2-(2-aminobutyl)-5-bromo-N-cyclopropyl-N-methylaniline
CID 55235438
3-bromo-8-N-methyl-8-N-(1,3-thiazol-4-ylmethyl)quinoline-5,8-diamine
CID 106949237
2-(2-aminobutyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methylaniline
CID 63816850
2-bromo-4-[1-(ethylamino)ethyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)aniline
CID 62912215

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminobutyl)-5-bromo-N-methyl-N-(1,3-thiazol-4-ylmethyl)aniline?
The IUPAC name of 2-(2-aminobutyl)-5-bromo-N-methyl-N-(1,3-thiazol-4-ylmethyl)aniline (CID 63795766) is 2-(2-aminobutyl)-5-bromo-N-methyl-N-(1,3-thiazol-4-ylmethyl)aniline.
What is the SMILES notation for 2-(2-aminobutyl)-5-bromo-N-methyl-N-(1,3-thiazol-4-ylmethyl)aniline?
The canonical SMILES for 2-(2-aminobutyl)-5-bromo-N-methyl-N-(1,3-thiazol-4-ylmethyl)aniline is CCC(N)Cc1ccc(Br)cc1N(C)Cc1cscn1.
What is the InChIKey of 2-(2-aminobutyl)-5-bromo-N-methyl-N-(1,3-thiazol-4-ylmethyl)aniline?
The InChIKey is ZDWSSYKJMSLHIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3S/c1-3-13(17)6-11-4-5-12(16)7-15(11)19(2)8-14-9-20-10-18-14/h4-5,7,9-10,13H,3,6,8,17H2,1-2H3.
What are the key properties of 2-(2-aminobutyl)-5-bromo-N-methyl-N-(1,3-thiazol-4-ylmethyl)aniline?
2-(2-aminobutyl)-5-bromo-N-methyl-N-(1,3-thiazol-4-ylmethyl)aniline has a molecular weight of 354.32 g/mol, XLogP of 3.82, 6 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-(1,3-thiazol-4-ylmethyl)aniline is sourced from PubChem (CID 63795766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).