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

C13H15BrN2S — CID 55129658

IUPACN-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1nc(-c2ccc(Br)cc2)cs1
InChIInChI=1S/C13H15BrN2S/c1-2-7-15-8-13-16-12(9-17-13)10-3-5-11(14)6-4-10/h3-6,9,15H,2,7-8H2,1H3
InChIKeyIRUAFZBBJPWGHC-UHFFFAOYSA-N
MW311.25 g/mol
LogP4.07
Rot. Bonds5

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

N-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]methyl]propan-1-amine (PubChem CID 55129658) has the molecular formula C13H15BrN2S and a molecular weight of 311.25 g/mol. Its IUPAC name is N-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]methyl]propan-1-amine
PubChem CID55129658
Molecular FormulaC13H15BrN2S
Molecular Weight311.25 g/mol
Exact Mass310.01
IUPAC NameN-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1nc(-c2ccc(Br)cc2)cs1
InChIInChI=1S/C13H15BrN2S/c1-2-7-15-8-13-16-12(9-17-13)10-3-5-11(14)6-4-10/h3-6,9,15H,2,7-8H2,1H3
InChIKeyIRUAFZBBJPWGHC-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-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]propan-1-amine
CID 62542694
N-[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]methyl]propan-1-amine
CID 62544495
N-[(4-phenyl-1,3-thiazol-2-yl)methyl]octan-1-amine
CID 115566923
N-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]methyl]propan-1-amine
CID 62544345
N-[2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethyl]propan-1-amine
CID 82103158
1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]butan-2-amine
CID 62645718
N-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]methyl]ethanamine
CID 62543018
N-[[4-(3-bromophenyl)-1,3-thiazol-2-yl]methyl]ethanamine;hydrochloride
CID 120558381
2,6-ditert-butyl-4-[2-(propylaminomethyl)-1,3-thiazol-4-yl]phenol;hydrochloride
CID 87312849
4-(4-bromophenyl)-2-(2-chloroethyl)-1,3-thiazole
CID 82124733
N-[[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]methyl]propan-1-amine
CID 55129516
2-butoxy-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]ethanamine
CID 62900725

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]methyl]propan-1-amine?
The IUPAC name of N-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]methyl]propan-1-amine (CID 55129658) is N-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]methyl]propan-1-amine is CCCNCc1nc(-c2ccc(Br)cc2)cs1.
What is the InChIKey of N-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]methyl]propan-1-amine?
The InChIKey is IRUAFZBBJPWGHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2S/c1-2-7-15-8-13-16-12(9-17-13)10-3-5-11(14)6-4-10/h3-6,9,15H,2,7-8H2,1H3.
What are the key properties of N-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]methyl]propan-1-amine?
N-[[4-(4-bromophenyl)-1,3-thiazol-2-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-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 55129658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).