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

C13H15BrN2O2 — CID 63997036

IUPAC3-bromo-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-methoxyaniline
SMILESCOc1ccc(NCc2c(C)noc2C)cc1Br
InChIInChI=1S/C13H15BrN2O2/c1-8-11(9(2)18-16-8)7-15-10-4-5-13(17-3)12(14)6-10/h4-6,15H,7H2,1-3H3
InChIKeyBSDXEKOTHLWASX-UHFFFAOYSA-N
MW311.18 g/mol
LogP3.67
Rot. Bonds4

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

3-bromo-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-methoxyaniline (PubChem CID 63997036) has the molecular formula C13H15BrN2O2 and a molecular weight of 311.18 g/mol. Its IUPAC name is 3-bromo-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-methoxyaniline.

Molecular Properties

Compound Name3-bromo-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-methoxyaniline
PubChem CID63997036
Molecular FormulaC13H15BrN2O2
Molecular Weight311.18 g/mol
Exact Mass310.03
IUPAC Name3-bromo-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-methoxyaniline
SMILESCOc1ccc(NCc2c(C)noc2C)cc1Br
InChIInChI=1S/C13H15BrN2O2/c1-8-11(9(2)18-16-8)7-15-10-4-5-13(17-3)12(14)6-10/h4-6,15H,7H2,1-3H3
InChIKeyBSDXEKOTHLWASX-UHFFFAOYSA-N
XLogP3.67
TPSA47.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.18
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-propoxyaniline
CID 60934618
[5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-2-ethoxyphenyl]methanol
CID 60980472
3-bromo-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methylaniline
CID 104937892
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(2-methoxyethoxy)aniline
CID 60934662
5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-2-(2,2,2-trifluoroethoxy)benzonitrile
CID 47052792
2-chloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4,5-dimethoxyaniline
CID 34068779
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-iodoaniline
CID 28879203
3-bromo-4-methoxy-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline
CID 63998059
1-(2,5-dimethoxyphenyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]methanamine
CID 112724642
2-bromo-4-[[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]methyl]-6-methoxyphenol
CID 78975030
3-bromo-N-[(4-chlorophenyl)methyl]-4-methoxyaniline
CID 63997239
2-chloro-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]benzonitrile
CID 43425609

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-methoxyaniline?
The IUPAC name of 3-bromo-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-methoxyaniline (CID 63997036) is 3-bromo-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-methoxyaniline.
What is the SMILES notation for 3-bromo-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-methoxyaniline?
The canonical SMILES for 3-bromo-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-methoxyaniline is COc1ccc(NCc2c(C)noc2C)cc1Br.
What is the InChIKey of 3-bromo-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-methoxyaniline?
The InChIKey is BSDXEKOTHLWASX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O2/c1-8-11(9(2)18-16-8)7-15-10-4-5-13(17-3)12(14)6-10/h4-6,15H,7H2,1-3H3.
What are the key properties of 3-bromo-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-methoxyaniline?
3-bromo-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-methoxyaniline has a molecular weight of 311.18 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-methoxyaniline is sourced from PubChem (CID 63997036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).