3-[2-(3-bromophenyl)-4-methyl-1,3-thiazol-5-yl]-N-methylpropan-1-amine

C14H17BrN2S — CID 116884770

IUPAC3-[2-(3-bromophenyl)-4-methyl-1,3-thiazol-5-yl]-N-methylpropan-1-amine
SMILESCNCCCc1sc(-c2cccc(Br)c2)nc1C
InChIInChI=1S/C14H17BrN2S/c1-10-13(7-4-8-16-2)18-14(17-10)11-5-3-6-12(15)9-11/h3,5-6,9,16H,4,7-8H2,1-2H3
InChIKeyQHASESMRBOGGES-UHFFFAOYSA-N
MW325.27 g/mol
LogP4.03
Rot. Bonds5

About 3-[2-(3-bromophenyl)-4-methyl-1,3-thiazol-5-yl]-N-methylpropan-1-amine

3-[2-(3-bromophenyl)-4-methyl-1,3-thiazol-5-yl]-N-methylpropan-1-amine (PubChem CID 116884770) has the molecular formula C14H17BrN2S and a molecular weight of 325.27 g/mol. Its IUPAC name is 3-[2-(3-bromophenyl)-4-methyl-1,3-thiazol-5-yl]-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-[2-(3-bromophenyl)-4-methyl-1,3-thiazol-5-yl]-N-methylpropan-1-amine
PubChem CID116884770
Molecular FormulaC14H17BrN2S
Molecular Weight325.27 g/mol
Exact Mass324.03
IUPAC Name3-[2-(3-bromophenyl)-4-methyl-1,3-thiazol-5-yl]-N-methylpropan-1-amine
SMILESCNCCCc1sc(-c2cccc(Br)c2)nc1C
InChIInChI=1S/C14H17BrN2S/c1-10-13(7-4-8-16-2)18-14(17-10)11-5-3-6-12(15)9-11/h3,5-6,9,16H,4,7-8H2,1-2H3
InChIKeyQHASESMRBOGGES-UHFFFAOYSA-N
XLogP4.03
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.27
LogP ≤ 54.03
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

3-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]-N-methylpropan-1-amine
CID 116884759
1-[2-(3-bromophenyl)-4-methyl-1,3-thiazol-5-yl]-N-methylethanamine
CID 61287610
1-[2-(3-bromophenyl)-4-methyl-1,3-thiazol-5-yl]cyclopropane-1-carbonitrile
CID 116886817
3-[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine
CID 62138343
N-[[2-(3-bromophenyl)-4-propan-2-yl-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 114365306
2-amino-2-[2-(3-bromophenyl)-4-methyl-1,3-thiazol-5-yl]ethanol
CID 116886706
N-[[2-(3-bromophenyl)-4-propyl-1,3-thiazol-5-yl]methyl]propan-2-amine
CID 114364270
N-methyl-1-[2-(3-methylphenyl)-4-phenyl-1,3-thiazol-5-yl]methanamine
CID 81178171
1-[2-(3-bromo-4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-N-methylmethanamine
CID 115568387
4-[4-methyl-2-(3-methylphenyl)-1,3-thiazol-5-yl]butan-2-one
CID 116886466
2-[2-(3-bromophenyl)-4-methyl-1,3-thiazol-5-yl]propanoic acid
CID 116885504
2-[2-(3-bromo-4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethanamine
CID 82801601

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-bromophenyl)-4-methyl-1,3-thiazol-5-yl]-N-methylpropan-1-amine?
The IUPAC name of 3-[2-(3-bromophenyl)-4-methyl-1,3-thiazol-5-yl]-N-methylpropan-1-amine (CID 116884770) is 3-[2-(3-bromophenyl)-4-methyl-1,3-thiazol-5-yl]-N-methylpropan-1-amine.
What is the SMILES notation for 3-[2-(3-bromophenyl)-4-methyl-1,3-thiazol-5-yl]-N-methylpropan-1-amine?
The canonical SMILES for 3-[2-(3-bromophenyl)-4-methyl-1,3-thiazol-5-yl]-N-methylpropan-1-amine is CNCCCc1sc(-c2cccc(Br)c2)nc1C.
What is the InChIKey of 3-[2-(3-bromophenyl)-4-methyl-1,3-thiazol-5-yl]-N-methylpropan-1-amine?
The InChIKey is QHASESMRBOGGES-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2S/c1-10-13(7-4-8-16-2)18-14(17-10)11-5-3-6-12(15)9-11/h3,5-6,9,16H,4,7-8H2,1-2H3.
What are the key properties of 3-[2-(3-bromophenyl)-4-methyl-1,3-thiazol-5-yl]-N-methylpropan-1-amine?
3-[2-(3-bromophenyl)-4-methyl-1,3-thiazol-5-yl]-N-methylpropan-1-amine has a molecular weight of 325.27 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-bromophenyl)-4-methyl-1,3-thiazol-5-yl]-N-methylpropan-1-amine is sourced from PubChem (CID 116884770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).