N-[[2-(2-bromophenyl)-1,3-thiazol-4-yl]methyl]propan-1-amine

C13H15BrN2S — CID 54979038

IUPACN-[[2-(2-bromophenyl)-1,3-thiazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1csc(-c2ccccc2Br)n1
InChIInChI=1S/C13H15BrN2S/c1-2-7-15-8-10-9-17-13(16-10)11-5-3-4-6-12(11)14/h3-6,9,15H,2,7-8H2,1H3
InChIKeyKHDTZGKXHRYGAO-UHFFFAOYSA-N
MW311.25 g/mol
LogP4.07
Rot. Bonds5

About N-[[2-(2-bromophenyl)-1,3-thiazol-4-yl]methyl]propan-1-amine

N-[[2-(2-bromophenyl)-1,3-thiazol-4-yl]methyl]propan-1-amine (PubChem CID 54979038) has the molecular formula C13H15BrN2S and a molecular weight of 311.25 g/mol. Its IUPAC name is N-[[2-(2-bromophenyl)-1,3-thiazol-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-(2-bromophenyl)-1,3-thiazol-4-yl]methyl]propan-1-amine
PubChem CID54979038
Molecular FormulaC13H15BrN2S
Molecular Weight311.25 g/mol
Exact Mass310.01
IUPAC NameN-[[2-(2-bromophenyl)-1,3-thiazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1csc(-c2ccccc2Br)n1
InChIInChI=1S/C13H15BrN2S/c1-2-7-15-8-10-9-17-13(16-10)11-5-3-4-6-12(11)14/h3-6,9,15H,2,7-8H2,1H3
InChIKeyKHDTZGKXHRYGAO-UHFFFAOYSA-N
XLogP4.07
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.25
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[2-(2,3-dichlorophenyl)-1,3-thiazol-4-yl]methyl]propan-1-amine
CID 61280692
2-[2-(2-bromophenyl)-1,3-thiazol-4-yl]acetaldehyde
CID 115089496
N-[[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl]propan-1-amine
CID 60671972
N-[[2-(2-bromophenyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 54979700
N-[[2-(5-fluoro-2-methylphenyl)-1,3-thiazol-4-yl]methyl]propan-1-amine
CID 62388775
N-[[2-(4-fluoro-2-methylphenyl)-1,3-thiazol-4-yl]methyl]propan-1-amine
CID 81278164
N-[[2-(3-tert-butyl-1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl]propan-1-amine
CID 83090252
N-[[2-(3,5-dichlorophenyl)-1,3-thiazol-4-yl]methyl]propan-1-amine
CID 61280310
N-[[2-(2-ethylpyrazol-3-yl)-1,3-thiazol-4-yl]methyl]propan-1-amine
CID 114557194
2-(2-bromophenyl)-4-methyl-1,3-thiazole
CID 54593856
N-[[2-(2-cyclopropylphenyl)-1,3-thiazol-4-yl]methyl]ethanamine
CID 79976896
N-[[2-(3-propan-2-yloxyphenyl)-1,3-thiazol-4-yl]methyl]propan-1-amine
CID 61280499

Frequently Asked Questions

What is the IUPAC name of N-[[2-(2-bromophenyl)-1,3-thiazol-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[2-(2-bromophenyl)-1,3-thiazol-4-yl]methyl]propan-1-amine (CID 54979038) is N-[[2-(2-bromophenyl)-1,3-thiazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-(2-bromophenyl)-1,3-thiazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-(2-bromophenyl)-1,3-thiazol-4-yl]methyl]propan-1-amine is CCCNCc1csc(-c2ccccc2Br)n1.
What is the InChIKey of N-[[2-(2-bromophenyl)-1,3-thiazol-4-yl]methyl]propan-1-amine?
The InChIKey is KHDTZGKXHRYGAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2S/c1-2-7-15-8-10-9-17-13(16-10)11-5-3-4-6-12(11)14/h3-6,9,15H,2,7-8H2,1H3.
What are the key properties of N-[[2-(2-bromophenyl)-1,3-thiazol-4-yl]methyl]propan-1-amine?
N-[[2-(2-bromophenyl)-1,3-thiazol-4-yl]methyl]propan-1-amine has a molecular weight of 311.25 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2-bromophenyl)-1,3-thiazol-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 54979038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).