3-bromo-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methylaniline

C13H15BrN2O — CID 104937892

IUPAC3-bromo-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methylaniline
SMILESCc1cc(Br)cc(NCc2c(C)noc2C)c1
InChIInChI=1S/C13H15BrN2O/c1-8-4-11(14)6-12(5-8)15-7-13-9(2)16-17-10(13)3/h4-6,15H,7H2,1-3H3
InChIKeyNSXYLXOUPZYSFV-UHFFFAOYSA-N
MW295.18 g/mol
LogP3.97
Rot. Bonds3

About 3-bromo-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methylaniline

3-bromo-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methylaniline (PubChem CID 104937892) has the molecular formula C13H15BrN2O and a molecular weight of 295.18 g/mol. Its IUPAC name is 3-bromo-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methylaniline.

Molecular Properties

Compound Name3-bromo-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methylaniline
PubChem CID104937892
Molecular FormulaC13H15BrN2O
Molecular Weight295.18 g/mol
Exact Mass294.04
IUPAC Name3-bromo-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methylaniline
SMILESCc1cc(Br)cc(NCc2c(C)noc2C)c1
InChIInChI=1S/C13H15BrN2O/c1-8-4-11(14)6-12(5-8)15-7-13-9(2)16-17-10(13)3/h4-6,15H,7H2,1-3H3
InChIKeyNSXYLXOUPZYSFV-UHFFFAOYSA-N
XLogP3.97
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.18
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-5-methyl-N-[(2,4,6-trimethylphenyl)methyl]aniline
CID 107582495
5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]benzene-1,3-dicarboxamide
CID 28781635
3-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-fluorobenzene-1,3-diamine
CID 79225193
3-bromo-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-methoxyaniline
CID 63997036
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-iodoaniline
CID 28879203
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1H-pyrazol-4-amine
CID 43539826
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,4-dimethylaniline
CID 28780736
4-bromo-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-(trifluoromethyl)aniline
CID 60792213
3-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-N-ethyl-5-nitrobenzene-1,3-diamine
CID 80835120
3-bromo-N-[(2,6-difluorophenyl)methyl]-5-methylaniline
CID 107582170
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]quinolin-3-amine
CID 43691291
3-bromo-5-methyl-N-(pyridin-4-ylmethyl)aniline
CID 104938204

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methylaniline?
The IUPAC name of 3-bromo-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methylaniline (CID 104937892) is 3-bromo-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methylaniline.
What is the SMILES notation for 3-bromo-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methylaniline?
The canonical SMILES for 3-bromo-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methylaniline is Cc1cc(Br)cc(NCc2c(C)noc2C)c1.
What is the InChIKey of 3-bromo-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methylaniline?
The InChIKey is NSXYLXOUPZYSFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O/c1-8-4-11(14)6-12(5-8)15-7-13-9(2)16-17-10(13)3/h4-6,15H,7H2,1-3H3.
What are the key properties of 3-bromo-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methylaniline?
3-bromo-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methylaniline has a molecular weight of 295.18 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methylaniline is sourced from PubChem (CID 104937892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).