3-bromo-N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-2-(methoxymethyl)aniline

C15H19BrN2OS — CID 61166968

IUPAC3-bromo-N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-2-(methoxymethyl)aniline
SMILESCOCc1c(Br)cccc1NC(C)c1nc(C)sc1C
InChIInChI=1S/C15H19BrN2OS/c1-9(15-10(2)20-11(3)18-15)17-14-7-5-6-13(16)12(14)8-19-4/h5-7,9,17H,8H2,1-4H3
InChIKeyJXDUEBBMVJCCFB-UHFFFAOYSA-N
MW355.30 g/mol
LogP4.84
Rot. Bonds5

About 3-bromo-N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-2-(methoxymethyl)aniline

3-bromo-N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-2-(methoxymethyl)aniline (PubChem CID 61166968) has the molecular formula C15H19BrN2OS and a molecular weight of 355.30 g/mol. Its IUPAC name is 3-bromo-N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-2-(methoxymethyl)aniline.

Molecular Properties

Compound Name3-bromo-N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-2-(methoxymethyl)aniline
PubChem CID61166968
Molecular FormulaC15H19BrN2OS
Molecular Weight355.30 g/mol
Exact Mass354.04
IUPAC Name3-bromo-N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-2-(methoxymethyl)aniline
SMILESCOCc1c(Br)cccc1NC(C)c1nc(C)sc1C
InChIInChI=1S/C15H19BrN2OS/c1-9(15-10(2)20-11(3)18-15)17-14-7-5-6-13(16)12(14)8-19-4/h5-7,9,17H,8H2,1-4H3
InChIKeyJXDUEBBMVJCCFB-UHFFFAOYSA-N
XLogP4.84
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.30
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-Bromo-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxymethyl]aniline
CID 43349788
N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-3-(methoxymethyl)aniline
CID 43672019
3-(methoxymethyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline
CID 43672258
3-(methoxymethyl)-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]aniline
CID 43672286
N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-2-(methoxymethyl)aniline
CID 43677785
2-(methoxymethyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline
CID 43678025
2-(methoxymethyl)-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]aniline
CID 43678053
5-bromo-N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-2-methylaniline
CID 43729386
[2-[1-(2,5-Dimethyl-1,3-thiazol-4-yl)ethylamino]phenyl]methanol
CID 43743080
[2-[1-(2-Methyl-1,3-thiazol-4-yl)ethylamino]phenyl]methanol
CID 43743338
N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-2-(ethoxymethyl)aniline
CID 43750245
2-(ethoxymethyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline
CID 43750427

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-2-(methoxymethyl)aniline?
The IUPAC name of 3-bromo-N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-2-(methoxymethyl)aniline (CID 61166968) is 3-bromo-N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-2-(methoxymethyl)aniline.
What is the SMILES notation for 3-bromo-N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-2-(methoxymethyl)aniline?
The canonical SMILES for 3-bromo-N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-2-(methoxymethyl)aniline is COCc1c(Br)cccc1NC(C)c1nc(C)sc1C.
What is the InChIKey of 3-bromo-N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-2-(methoxymethyl)aniline?
The InChIKey is JXDUEBBMVJCCFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2OS/c1-9(15-10(2)20-11(3)18-15)17-14-7-5-6-13(16)12(14)8-19-4/h5-7,9,17H,8H2,1-4H3.
What are the key properties of 3-bromo-N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-2-(methoxymethyl)aniline?
3-bromo-N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-2-(methoxymethyl)aniline has a molecular weight of 355.30 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-2-(methoxymethyl)aniline is sourced from PubChem (CID 61166968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).