2-(4-bromophenyl)sulfanyl-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]propan-1-amine

C15H19BrN2OS — CID 119127929

IUPAC2-(4-bromophenyl)sulfanyl-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]propan-1-amine
SMILESCc1noc(C)c1CNCC(C)Sc1ccc(Br)cc1
InChIInChI=1S/C15H19BrN2OS/c1-10(20-14-6-4-13(16)5-7-14)8-17-9-15-11(2)18-19-12(15)3/h4-7,10,17H,8-9H2,1-3H3
InChIKeyZFJWISSTNCKOQJ-UHFFFAOYSA-N
MW355.30 g/mol
LogP4.32
Rot. Bonds6

About 2-(4-bromophenyl)sulfanyl-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]propan-1-amine

2-(4-bromophenyl)sulfanyl-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]propan-1-amine (PubChem CID 119127929) has the molecular formula C15H19BrN2OS and a molecular weight of 355.30 g/mol. Its IUPAC name is 2-(4-bromophenyl)sulfanyl-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]propan-1-amine.

Molecular Properties

Compound Name2-(4-bromophenyl)sulfanyl-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]propan-1-amine
PubChem CID119127929
Molecular FormulaC15H19BrN2OS
Molecular Weight355.30 g/mol
Exact Mass354.04
IUPAC Name2-(4-bromophenyl)sulfanyl-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]propan-1-amine
SMILESCc1noc(C)c1CNCC(C)Sc1ccc(Br)cc1
InChIInChI=1S/C15H19BrN2OS/c1-10(20-14-6-4-13(16)5-7-14)8-17-9-15-11(2)18-19-12(15)3/h4-7,10,17H,8-9H2,1-3H3
InChIKeyZFJWISSTNCKOQJ-UHFFFAOYSA-N
XLogP4.32
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.30
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-bromophenoxy)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]ethanamine
CID 78943613
(2R)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-methylpentan-1-amine
CID 97047825
1-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-N,2-N,3-trimethylbutane-1,2-diamine
CID 43210207
1-(2,4-dibromophenyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]ethanamine
CID 79236475
(2S)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]propane-1,2-diol
CID 79241777
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-1-thiophen-3-ylethanol
CID 103685342
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]ethanamine
CID 28780717
1-(2-bromo-5-fluorophenyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]methanamine
CID 60961090
N'-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-(furan-2-yl)-N,N-dimethylethane-1,2-diamine
CID 43183533
1-[2-(4-bromophenyl)sulfanylpropyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111555136
1-[(3S)-1-(4-bromophenyl)pyrrolidin-3-yl]-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]methanamine
CID 124694514
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-methyl-3-(2-methylimidazol-1-yl)propan-1-amine
CID 119122482

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)sulfanyl-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]propan-1-amine?
The IUPAC name of 2-(4-bromophenyl)sulfanyl-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]propan-1-amine (CID 119127929) is 2-(4-bromophenyl)sulfanyl-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]propan-1-amine.
What is the SMILES notation for 2-(4-bromophenyl)sulfanyl-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]propan-1-amine?
The canonical SMILES for 2-(4-bromophenyl)sulfanyl-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]propan-1-amine is Cc1noc(C)c1CNCC(C)Sc1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)sulfanyl-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]propan-1-amine?
The InChIKey is ZFJWISSTNCKOQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2OS/c1-10(20-14-6-4-13(16)5-7-14)8-17-9-15-11(2)18-19-12(15)3/h4-7,10,17H,8-9H2,1-3H3.
What are the key properties of 2-(4-bromophenyl)sulfanyl-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]propan-1-amine?
2-(4-bromophenyl)sulfanyl-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]propan-1-amine has a molecular weight of 355.30 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)sulfanyl-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]propan-1-amine is sourced from PubChem (CID 119127929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).