1-(5-bromo-2-prop-2-ynoxyphenyl)-N-[(5-methyl-1,3-thiazol-2-yl)methyl]methanamine

C15H15BrN2OS — CID 103700599

IUPAC1-(5-bromo-2-prop-2-ynoxyphenyl)-N-[(5-methyl-1,3-thiazol-2-yl)methyl]methanamine
SMILESC#CCOc1ccc(Br)cc1CNCc1ncc(C)s1
InChIInChI=1S/C15H15BrN2OS/c1-3-6-19-14-5-4-13(16)7-12(14)9-17-10-15-18-8-11(2)20-15/h1,4-5,7-8,17H,6,9-10H2,2H3
InChIKeyNEYFRHGZBKZAHV-UHFFFAOYSA-N
MW351.27 g/mol
LogP3.52
Rot. Bonds6

About 1-(5-bromo-2-prop-2-ynoxyphenyl)-N-[(5-methyl-1,3-thiazol-2-yl)methyl]methanamine

1-(5-bromo-2-prop-2-ynoxyphenyl)-N-[(5-methyl-1,3-thiazol-2-yl)methyl]methanamine (PubChem CID 103700599) has the molecular formula C15H15BrN2OS and a molecular weight of 351.27 g/mol. Its IUPAC name is 1-(5-bromo-2-prop-2-ynoxyphenyl)-N-[(5-methyl-1,3-thiazol-2-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(5-bromo-2-prop-2-ynoxyphenyl)-N-[(5-methyl-1,3-thiazol-2-yl)methyl]methanamine
PubChem CID103700599
Molecular FormulaC15H15BrN2OS
Molecular Weight351.27 g/mol
Exact Mass350.01
IUPAC Name1-(5-bromo-2-prop-2-ynoxyphenyl)-N-[(5-methyl-1,3-thiazol-2-yl)methyl]methanamine
SMILESC#CCOc1ccc(Br)cc1CNCc1ncc(C)s1
InChIInChI=1S/C15H15BrN2OS/c1-3-6-19-14-5-4-13(16)7-12(14)9-17-10-15-18-8-11(2)20-15/h1,4-5,7-8,17H,6,9-10H2,2H3
InChIKeyNEYFRHGZBKZAHV-UHFFFAOYSA-N
XLogP3.52
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.27
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(5-bromo-2-prop-2-ynoxyphenyl)-N-[(5-methyl-1,3-thiazol-2-yl)methyl]methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-2-[[(5-methyl-1,3-thiazol-2-yl)methylamino]methyl]phenol
CID 103700725
4-[[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]methyl]-3H-1,3-thiazol-2-one
CID 106379933
1-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]-2-methylpropan-2-ol
CID 63934354
1-(5-bromo-2-prop-2-ynoxyphenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine
CID 60979432
1-(5-bromo-2-nitrophenyl)-N-[(5-methyl-1,3-thiazol-2-yl)methyl]methanamine
CID 103859129
N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2-(1,3-thiazol-2-yl)propan-1-amine
CID 104588621
2-bromo-N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]prop-2-en-1-amine
CID 113232314
1-N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 60659044
N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-4-methylpentan-1-amine
CID 63452338
1-[[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]methyl]-N,N-dimethylcyclobutan-1-amine
CID 105414636
2-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]-N,N-diethylacetamide
CID 115593652
N-[(5-methyl-1,3-thiazol-2-yl)methyl]-1-(2,4,5-trimethoxyphenyl)methanamine
CID 103700761

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-prop-2-ynoxyphenyl)-N-[(5-methyl-1,3-thiazol-2-yl)methyl]methanamine?
The IUPAC name of 1-(5-bromo-2-prop-2-ynoxyphenyl)-N-[(5-methyl-1,3-thiazol-2-yl)methyl]methanamine (CID 103700599) is 1-(5-bromo-2-prop-2-ynoxyphenyl)-N-[(5-methyl-1,3-thiazol-2-yl)methyl]methanamine.
What is the SMILES notation for 1-(5-bromo-2-prop-2-ynoxyphenyl)-N-[(5-methyl-1,3-thiazol-2-yl)methyl]methanamine?
The canonical SMILES for 1-(5-bromo-2-prop-2-ynoxyphenyl)-N-[(5-methyl-1,3-thiazol-2-yl)methyl]methanamine is C#CCOc1ccc(Br)cc1CNCc1ncc(C)s1.
What is the InChIKey of 1-(5-bromo-2-prop-2-ynoxyphenyl)-N-[(5-methyl-1,3-thiazol-2-yl)methyl]methanamine?
The InChIKey is NEYFRHGZBKZAHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2OS/c1-3-6-19-14-5-4-13(16)7-12(14)9-17-10-15-18-8-11(2)20-15/h1,4-5,7-8,17H,6,9-10H2,2H3.
What are the key properties of 1-(5-bromo-2-prop-2-ynoxyphenyl)-N-[(5-methyl-1,3-thiazol-2-yl)methyl]methanamine?
1-(5-bromo-2-prop-2-ynoxyphenyl)-N-[(5-methyl-1,3-thiazol-2-yl)methyl]methanamine has a molecular weight of 351.27 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-prop-2-ynoxyphenyl)-N-[(5-methyl-1,3-thiazol-2-yl)methyl]methanamine is sourced from PubChem (CID 103700599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).