1-[5-bromo-3-methyl-2-(1,3-thiazol-2-ylmethoxy)phenyl]propan-2-amine

C14H17BrN2OS — CID 112621719

IUPAC1-[5-bromo-3-methyl-2-(1,3-thiazol-2-ylmethoxy)phenyl]propan-2-amine
SMILESCc1cc(Br)cc(CC(C)N)c1OCc1nccs1
InChIInChI=1S/C14H17BrN2OS/c1-9-5-12(15)7-11(6-10(2)16)14(9)18-8-13-17-3-4-19-13/h3-5,7,10H,6,8,16H2,1-2H3
InChIKeyBUHMMSNJOCCCBN-UHFFFAOYSA-N
MW341.27 g/mol
LogP3.68
Rot. Bonds5

About 1-[5-bromo-3-methyl-2-(1,3-thiazol-2-ylmethoxy)phenyl]propan-2-amine

1-[5-bromo-3-methyl-2-(1,3-thiazol-2-ylmethoxy)phenyl]propan-2-amine (PubChem CID 112621719) has the molecular formula C14H17BrN2OS and a molecular weight of 341.27 g/mol. Its IUPAC name is 1-[5-bromo-3-methyl-2-(1,3-thiazol-2-ylmethoxy)phenyl]propan-2-amine.

Molecular Properties

Compound Name1-[5-bromo-3-methyl-2-(1,3-thiazol-2-ylmethoxy)phenyl]propan-2-amine
PubChem CID112621719
Molecular FormulaC14H17BrN2OS
Molecular Weight341.27 g/mol
Exact Mass340.02
IUPAC Name1-[5-bromo-3-methyl-2-(1,3-thiazol-2-ylmethoxy)phenyl]propan-2-amine
SMILESCc1cc(Br)cc(CC(C)N)c1OCc1nccs1
InChIInChI=1S/C14H17BrN2OS/c1-9-5-12(15)7-11(6-10(2)16)14(9)18-8-13-17-3-4-19-13/h3-5,7,10H,6,8,16H2,1-2H3
InChIKeyBUHMMSNJOCCCBN-UHFFFAOYSA-N
XLogP3.68
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.27
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[4-bromo-2-(chloromethyl)-6-methylphenoxy]methyl]-1,3-thiazole
CID 112621287
1-[5-bromo-3-methyl-2-(thiophen-3-ylmethoxy)phenyl]propan-2-amine
CID 112621695
1-[5-bromo-2-(2-ethoxyethoxy)-3-methylphenyl]propan-2-amine
CID 112621689
1-[5-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3-methylphenyl]propan-2-amine
CID 115962851
1-[5-bromo-3-methyl-2-[(1-methyltriazol-4-yl)methoxy]phenyl]propan-2-amine
CID 107051949
1-[5-bromo-3-methyl-2-(4-methylpentoxy)phenyl]propan-2-amine
CID 112621728
1-[5-bromo-3-methyl-2-(2-propan-2-yloxyethoxy)phenyl]propan-2-amine
CID 112621660
1-[5-bromo-3-methyl-2-(2-pyridin-4-ylethoxy)phenyl]propan-2-amine
CID 115962767
1-[5-bromo-2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-3-methylphenyl]propan-2-amine
CID 115962863
1-(5-bromo-2-heptoxy-3-methylphenyl)propan-2-amine
CID 115962769
1-[5-bromo-3-methyl-2-(2-propoxyethoxy)phenyl]propan-2-amine
CID 106455680
1-[5-bromo-3-methyl-2-(4,4,4-trifluorobutoxy)phenyl]propan-2-amine
CID 115962784

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-3-methyl-2-(1,3-thiazol-2-ylmethoxy)phenyl]propan-2-amine?
The IUPAC name of 1-[5-bromo-3-methyl-2-(1,3-thiazol-2-ylmethoxy)phenyl]propan-2-amine (CID 112621719) is 1-[5-bromo-3-methyl-2-(1,3-thiazol-2-ylmethoxy)phenyl]propan-2-amine.
What is the SMILES notation for 1-[5-bromo-3-methyl-2-(1,3-thiazol-2-ylmethoxy)phenyl]propan-2-amine?
The canonical SMILES for 1-[5-bromo-3-methyl-2-(1,3-thiazol-2-ylmethoxy)phenyl]propan-2-amine is Cc1cc(Br)cc(CC(C)N)c1OCc1nccs1.
What is the InChIKey of 1-[5-bromo-3-methyl-2-(1,3-thiazol-2-ylmethoxy)phenyl]propan-2-amine?
The InChIKey is BUHMMSNJOCCCBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2OS/c1-9-5-12(15)7-11(6-10(2)16)14(9)18-8-13-17-3-4-19-13/h3-5,7,10H,6,8,16H2,1-2H3.
What are the key properties of 1-[5-bromo-3-methyl-2-(1,3-thiazol-2-ylmethoxy)phenyl]propan-2-amine?
1-[5-bromo-3-methyl-2-(1,3-thiazol-2-ylmethoxy)phenyl]propan-2-amine has a molecular weight of 341.27 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-3-methyl-2-(1,3-thiazol-2-ylmethoxy)phenyl]propan-2-amine is sourced from PubChem (CID 112621719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).