3-bromo-N-(2-methoxy-1-phenylethyl)-4-methylaniline

C16H18BrNO — CID 103464261

IUPAC3-bromo-N-(2-methoxy-1-phenylethyl)-4-methylaniline
SMILESCOCC(Nc1ccc(C)c(Br)c1)c1ccccc1
InChIInChI=1S/C16H18BrNO/c1-12-8-9-14(10-15(12)17)18-16(11-19-2)13-6-4-3-5-7-13/h3-10,16,18H,11H2,1-2H3
InChIKeyAEGDERMYTVDDSR-UHFFFAOYSA-N
MW320.23 g/mol
LogP4.56
Rot. Bonds5

About 3-bromo-N-(2-methoxy-1-phenylethyl)-4-methylaniline

3-bromo-N-(2-methoxy-1-phenylethyl)-4-methylaniline (PubChem CID 103464261) has the molecular formula C16H18BrNO and a molecular weight of 320.23 g/mol. Its IUPAC name is 3-bromo-N-(2-methoxy-1-phenylethyl)-4-methylaniline.

Molecular Properties

Compound Name3-bromo-N-(2-methoxy-1-phenylethyl)-4-methylaniline
PubChem CID103464261
Molecular FormulaC16H18BrNO
Molecular Weight320.23 g/mol
Exact Mass319.06
IUPAC Name3-bromo-N-(2-methoxy-1-phenylethyl)-4-methylaniline
SMILESCOCC(Nc1ccc(C)c(Br)c1)c1ccccc1
InChIInChI=1S/C16H18BrNO/c1-12-8-9-14(10-15(12)17)18-16(11-19-2)13-6-4-3-5-7-13/h3-10,16,18H,11H2,1-2H3
InChIKeyAEGDERMYTVDDSR-UHFFFAOYSA-N
XLogP4.56
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.23
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-4-fluoro-N-(2-methoxy-1-phenylethyl)aniline
CID 103464654
3-bromo-4-methyl-N-(1-phenylbutyl)aniline
CID 63463611
3-bromo-N-(3,3-dimethyl-1-phenylbutyl)-4-methylaniline
CID 63464243
3-bromo-N-(2-methoxy-1-phenylethyl)aniline
CID 103463420
4-bromo-N-(2-methoxy-1-phenylethyl)-3-nitroaniline
CID 103464391
2,4,6-tribromo-N-(2-methoxy-1-phenylethyl)aniline
CID 103463564
3-chloro-4-ethoxy-N-(2-methoxy-1-phenylethyl)aniline
CID 103464030
N-(2-methoxy-1-phenylethyl)-4,6-dimethylpyrimidin-2-amine
CID 133403156
4-butan-2-yl-N-(2-methoxy-1-phenylethyl)aniline
CID 103463690
2-bromo-5-chloro-N-(2-methoxy-1-phenylethyl)aniline
CID 103464437
4-bromo-2,5-difluoro-N-(2-methoxy-1-phenylethyl)aniline
CID 107609296
3-bromo-N-[1-(4-ethylphenyl)propyl]-4-methylaniline
CID 63464250

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(2-methoxy-1-phenylethyl)-4-methylaniline?
The IUPAC name of 3-bromo-N-(2-methoxy-1-phenylethyl)-4-methylaniline (CID 103464261) is 3-bromo-N-(2-methoxy-1-phenylethyl)-4-methylaniline.
What is the SMILES notation for 3-bromo-N-(2-methoxy-1-phenylethyl)-4-methylaniline?
The canonical SMILES for 3-bromo-N-(2-methoxy-1-phenylethyl)-4-methylaniline is COCC(Nc1ccc(C)c(Br)c1)c1ccccc1.
What is the InChIKey of 3-bromo-N-(2-methoxy-1-phenylethyl)-4-methylaniline?
The InChIKey is AEGDERMYTVDDSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO/c1-12-8-9-14(10-15(12)17)18-16(11-19-2)13-6-4-3-5-7-13/h3-10,16,18H,11H2,1-2H3.
What are the key properties of 3-bromo-N-(2-methoxy-1-phenylethyl)-4-methylaniline?
3-bromo-N-(2-methoxy-1-phenylethyl)-4-methylaniline has a molecular weight of 320.23 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(2-methoxy-1-phenylethyl)-4-methylaniline is sourced from PubChem (CID 103464261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).