N-[[5-bromo-2-(1,3-oxazol-2-ylsulfanyl)phenyl]methyl]propan-2-amine

C13H15BrN2OS — CID 114062087

IUPACN-[[5-bromo-2-(1,3-oxazol-2-ylsulfanyl)phenyl]methyl]propan-2-amine
SMILESCC(C)NCc1cc(Br)ccc1Sc1ncco1
InChIInChI=1S/C13H15BrN2OS/c1-9(2)16-8-10-7-11(14)3-4-12(10)18-13-15-5-6-17-13/h3-7,9,16H,8H2,1-2H3
InChIKeyJJLHJSSLVKGEKB-UHFFFAOYSA-N
MW327.25 g/mol
LogP4.09
Rot. Bonds5

About N-[[5-bromo-2-(1,3-oxazol-2-ylsulfanyl)phenyl]methyl]propan-2-amine

N-[[5-bromo-2-(1,3-oxazol-2-ylsulfanyl)phenyl]methyl]propan-2-amine (PubChem CID 114062087) has the molecular formula C13H15BrN2OS and a molecular weight of 327.25 g/mol. Its IUPAC name is N-[[5-bromo-2-(1,3-oxazol-2-ylsulfanyl)phenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[5-bromo-2-(1,3-oxazol-2-ylsulfanyl)phenyl]methyl]propan-2-amine
PubChem CID114062087
Molecular FormulaC13H15BrN2OS
Molecular Weight327.25 g/mol
Exact Mass326.01
IUPAC NameN-[[5-bromo-2-(1,3-oxazol-2-ylsulfanyl)phenyl]methyl]propan-2-amine
SMILESCC(C)NCc1cc(Br)ccc1Sc1ncco1
InChIInChI=1S/C13H15BrN2OS/c1-9(2)16-8-10-7-11(14)3-4-12(10)18-13-15-5-6-17-13/h3-7,9,16H,8H2,1-2H3
InChIKeyJJLHJSSLVKGEKB-UHFFFAOYSA-N
XLogP4.09
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.25
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[3-fluoro-4-(1,3-oxazol-2-ylsulfanyl)phenyl]methyl]propan-2-amine
CID 106926423
1-[5-chloro-2-(1,3-oxazol-2-ylsulfanyl)phenyl]-N-methylmethanamine
CID 106926417
N-[[5-chloro-2-(1,3-oxazol-2-ylsulfanyl)phenyl]methyl]ethanamine
CID 106926444
(1R)-1-[3-bromo-4-(1,3-oxazol-2-ylsulfanyl)phenyl]ethanol
CID 106926854
2-[4-bromo-2-[(propan-2-ylamino)methyl]phenyl]sulfanylacetamide
CID 114231437
1-[5-bromo-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]-N-methylmethanamine
CID 114062051
N-[[4-bromo-2-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]methyl]propan-2-amine
CID 55240774
1-[5-methyl-2-(1,3-oxazol-2-ylsulfanyl)phenyl]butan-2-amine
CID 114057670
N-[(5-bromo-2-propoxyphenyl)methyl]propan-2-amine
CID 29224796
N-[[4-bromo-2-(1-methylpyrazol-4-yl)sulfanylphenyl]methyl]propan-2-amine
CID 63812720
N-[[5-bromo-2-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]ethanamine
CID 114062031
2-[(3-bromo-4-pyridinyl)sulfanyl]-1,3-oxazole
CID 106924193

Frequently Asked Questions

What is the IUPAC name of N-[[5-bromo-2-(1,3-oxazol-2-ylsulfanyl)phenyl]methyl]propan-2-amine?
The IUPAC name of N-[[5-bromo-2-(1,3-oxazol-2-ylsulfanyl)phenyl]methyl]propan-2-amine (CID 114062087) is N-[[5-bromo-2-(1,3-oxazol-2-ylsulfanyl)phenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[5-bromo-2-(1,3-oxazol-2-ylsulfanyl)phenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[5-bromo-2-(1,3-oxazol-2-ylsulfanyl)phenyl]methyl]propan-2-amine is CC(C)NCc1cc(Br)ccc1Sc1ncco1.
What is the InChIKey of N-[[5-bromo-2-(1,3-oxazol-2-ylsulfanyl)phenyl]methyl]propan-2-amine?
The InChIKey is JJLHJSSLVKGEKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2OS/c1-9(2)16-8-10-7-11(14)3-4-12(10)18-13-15-5-6-17-13/h3-7,9,16H,8H2,1-2H3.
What are the key properties of N-[[5-bromo-2-(1,3-oxazol-2-ylsulfanyl)phenyl]methyl]propan-2-amine?
N-[[5-bromo-2-(1,3-oxazol-2-ylsulfanyl)phenyl]methyl]propan-2-amine has a molecular weight of 327.25 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-bromo-2-(1,3-oxazol-2-ylsulfanyl)phenyl]methyl]propan-2-amine is sourced from PubChem (CID 114062087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).