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

C13H15BrN2S — CID 62070812

IUPACN-[(3-bromophenyl)methyl]-2-(4-methyl-1,3-thiazol-5-yl)ethanamine
SMILESCc1ncsc1CCNCc1cccc(Br)c1
InChIInChI=1S/C13H15BrN2S/c1-10-13(17-9-16-10)5-6-15-8-11-3-2-4-12(14)7-11/h2-4,7,9,15H,5-6,8H2,1H3
InChIKeyIJFHKLSAXSULJM-UHFFFAOYSA-N
MW311.25 g/mol
LogP3.55
Rot. Bonds5

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

N-[(3-bromophenyl)methyl]-2-(4-methyl-1,3-thiazol-5-yl)ethanamine (PubChem CID 62070812) has the molecular formula C13H15BrN2S and a molecular weight of 311.25 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-2-(4-methyl-1,3-thiazol-5-yl)ethanamine.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-2-(4-methyl-1,3-thiazol-5-yl)ethanamine
PubChem CID62070812
Molecular FormulaC13H15BrN2S
Molecular Weight311.25 g/mol
Exact Mass310.01
IUPAC NameN-[(3-bromophenyl)methyl]-2-(4-methyl-1,3-thiazol-5-yl)ethanamine
SMILESCc1ncsc1CCNCc1cccc(Br)c1
InChIInChI=1S/C13H15BrN2S/c1-10-13(17-9-16-10)5-6-15-8-11-3-2-4-12(14)7-11/h2-4,7,9,15H,5-6,8H2,1H3
InChIKeyIJFHKLSAXSULJM-UHFFFAOYSA-N
XLogP3.55
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 ≤ 53.55
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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Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-2-(4-methyl-1,3-thiazol-5-yl)ethanamine?
The IUPAC name of N-[(3-bromophenyl)methyl]-2-(4-methyl-1,3-thiazol-5-yl)ethanamine (CID 62070812) is N-[(3-bromophenyl)methyl]-2-(4-methyl-1,3-thiazol-5-yl)ethanamine.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-2-(4-methyl-1,3-thiazol-5-yl)ethanamine?
The canonical SMILES for N-[(3-bromophenyl)methyl]-2-(4-methyl-1,3-thiazol-5-yl)ethanamine is Cc1ncsc1CCNCc1cccc(Br)c1.
What is the InChIKey of N-[(3-bromophenyl)methyl]-2-(4-methyl-1,3-thiazol-5-yl)ethanamine?
The InChIKey is IJFHKLSAXSULJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2S/c1-10-13(17-9-16-10)5-6-15-8-11-3-2-4-12(14)7-11/h2-4,7,9,15H,5-6,8H2,1H3.
What are the key properties of N-[(3-bromophenyl)methyl]-2-(4-methyl-1,3-thiazol-5-yl)ethanamine?
N-[(3-bromophenyl)methyl]-2-(4-methyl-1,3-thiazol-5-yl)ethanamine has a molecular weight of 311.25 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-2-(4-methyl-1,3-thiazol-5-yl)ethanamine is sourced from PubChem (CID 62070812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).