N-[1-(3-bromo-5-methylphenyl)-2-(2-methyl-1,3-thiazol-4-yl)ethyl]propan-1-amine

C16H21BrN2S — CID 104997069

IUPACN-[1-(3-bromo-5-methylphenyl)-2-(2-methyl-1,3-thiazol-4-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1csc(C)n1)c1cc(C)cc(Br)c1
InChIInChI=1S/C16H21BrN2S/c1-4-5-18-16(9-15-10-20-12(3)19-15)13-6-11(2)7-14(17)8-13/h6-8,10,16,18H,4-5,9H2,1-3H3
InChIKeyFFXBTYJJSKNCLJ-UHFFFAOYSA-N
MW353.33 g/mol
LogP4.81
Rot. Bonds6

About N-[1-(3-bromo-5-methylphenyl)-2-(2-methyl-1,3-thiazol-4-yl)ethyl]propan-1-amine

N-[1-(3-bromo-5-methylphenyl)-2-(2-methyl-1,3-thiazol-4-yl)ethyl]propan-1-amine (PubChem CID 104997069) has the molecular formula C16H21BrN2S and a molecular weight of 353.33 g/mol. Its IUPAC name is N-[1-(3-bromo-5-methylphenyl)-2-(2-methyl-1,3-thiazol-4-yl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(3-bromo-5-methylphenyl)-2-(2-methyl-1,3-thiazol-4-yl)ethyl]propan-1-amine
PubChem CID104997069
Molecular FormulaC16H21BrN2S
Molecular Weight353.33 g/mol
Exact Mass352.06
IUPAC NameN-[1-(3-bromo-5-methylphenyl)-2-(2-methyl-1,3-thiazol-4-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1csc(C)n1)c1cc(C)cc(Br)c1
InChIInChI=1S/C16H21BrN2S/c1-4-5-18-16(9-15-10-20-12(3)19-15)13-6-11(2)7-14(17)8-13/h6-8,10,16,18H,4-5,9H2,1-3H3
InChIKeyFFXBTYJJSKNCLJ-UHFFFAOYSA-N
XLogP4.81
TPSA24.92 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 ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(3-chloro-5-methylphenyl)-2-(2-methyl-1,3-thiazol-4-yl)ethyl]propan-1-amine
CID 104996982
N-[1-(3-bromo-5-methylphenyl)-2-(1,3-thiazol-5-yl)ethyl]propan-1-amine
CID 105030516
1-(3-bromo-5-methylphenyl)-N-propylpropan-1-amine
CID 114979558
N-[1-(5-fluoro-3-pyridinyl)-2-(2-methyl-1,3-thiazol-4-yl)ethyl]propan-1-amine
CID 62798649
N-[1-(4-bromo-1-ethylpyrazol-5-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethyl]propan-1-amine
CID 114650040
N-[1-(2,6-dichlorophenyl)-2-(2-methyl-1,3-thiazol-4-yl)ethyl]propan-1-amine
CID 104996996
N-[1-(2-chloro-5-fluorophenyl)-2-(2-methyl-1,3-thiazol-4-yl)ethyl]propan-1-amine
CID 105394886
N-[1-(2-methylpyrimidin-4-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethyl]propan-1-amine
CID 115531098
2-(3-bromophenyl)-3-(2-methyl-1,3-thiazol-4-yl)-N-propylpropan-1-amine
CID 79443123
N-[1-(1-ethylimidazol-2-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethyl]propan-1-amine
CID 63968142
1-(2-methyl-1,3-thiazol-4-yl)-N-propylhexan-2-amine
CID 62799003
1-(2-methyl-1,3-thiazol-4-yl)-N-propylheptan-2-amine
CID 55129851

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromo-5-methylphenyl)-2-(2-methyl-1,3-thiazol-4-yl)ethyl]propan-1-amine?
The IUPAC name of N-[1-(3-bromo-5-methylphenyl)-2-(2-methyl-1,3-thiazol-4-yl)ethyl]propan-1-amine (CID 104997069) is N-[1-(3-bromo-5-methylphenyl)-2-(2-methyl-1,3-thiazol-4-yl)ethyl]propan-1-amine.
What is the SMILES notation for N-[1-(3-bromo-5-methylphenyl)-2-(2-methyl-1,3-thiazol-4-yl)ethyl]propan-1-amine?
The canonical SMILES for N-[1-(3-bromo-5-methylphenyl)-2-(2-methyl-1,3-thiazol-4-yl)ethyl]propan-1-amine is CCCNC(Cc1csc(C)n1)c1cc(C)cc(Br)c1.
What is the InChIKey of N-[1-(3-bromo-5-methylphenyl)-2-(2-methyl-1,3-thiazol-4-yl)ethyl]propan-1-amine?
The InChIKey is FFXBTYJJSKNCLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2S/c1-4-5-18-16(9-15-10-20-12(3)19-15)13-6-11(2)7-14(17)8-13/h6-8,10,16,18H,4-5,9H2,1-3H3.
What are the key properties of N-[1-(3-bromo-5-methylphenyl)-2-(2-methyl-1,3-thiazol-4-yl)ethyl]propan-1-amine?
N-[1-(3-bromo-5-methylphenyl)-2-(2-methyl-1,3-thiazol-4-yl)ethyl]propan-1-amine has a molecular weight of 353.33 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromo-5-methylphenyl)-2-(2-methyl-1,3-thiazol-4-yl)ethyl]propan-1-amine is sourced from PubChem (CID 104997069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).