3-bromo-N-[(3,4-dimethoxyphenyl)methyl]-2-methylaniline

C16H18BrNO2 — CID 103818313

IUPAC3-bromo-N-[(3,4-dimethoxyphenyl)methyl]-2-methylaniline
SMILESCOc1ccc(CNc2cccc(Br)c2C)cc1OC
InChIInChI=1S/C16H18BrNO2/c1-11-13(17)5-4-6-14(11)18-10-12-7-8-15(19-2)16(9-12)20-3/h4-9,18H,10H2,1-3H3
InChIKeyKPKJVXNAGGVTKU-UHFFFAOYSA-N
MW336.23 g/mol
LogP4.39
Rot. Bonds5

About 3-bromo-N-[(3,4-dimethoxyphenyl)methyl]-2-methylaniline

3-bromo-N-[(3,4-dimethoxyphenyl)methyl]-2-methylaniline (PubChem CID 103818313) has the molecular formula C16H18BrNO2 and a molecular weight of 336.23 g/mol. Its IUPAC name is 3-bromo-N-[(3,4-dimethoxyphenyl)methyl]-2-methylaniline.

Molecular Properties

Compound Name3-bromo-N-[(3,4-dimethoxyphenyl)methyl]-2-methylaniline
PubChem CID103818313
Molecular FormulaC16H18BrNO2
Molecular Weight336.23 g/mol
Exact Mass335.05
IUPAC Name3-bromo-N-[(3,4-dimethoxyphenyl)methyl]-2-methylaniline
SMILESCOc1ccc(CNc2cccc(Br)c2C)cc1OC
InChIInChI=1S/C16H18BrNO2/c1-11-13(17)5-4-6-14(11)18-10-12-7-8-15(19-2)16(9-12)20-3/h4-9,18H,10H2,1-3H3
InChIKeyKPKJVXNAGGVTKU-UHFFFAOYSA-N
XLogP4.39
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-N-[(3-bromophenyl)methyl]-2-methylaniline
CID 107630044
2,4-dibromo-N-[(3,4-dimethoxyphenyl)methyl]aniline
CID 43683051
N-[(3,4-dimethoxyphenyl)methyl]-2-fluoro-3-methylaniline;molecular hydrogen
CID 164870346
2,6-dibromo-N-[(3,4-dimethoxyphenyl)methyl]-4-methylaniline
CID 28984269
3-bromo-N-[(2-chloro-6-methoxyphenyl)methyl]-2-methylaniline
CID 107630358
3-bromo-2-methyl-N-[(3-propan-2-yloxyphenyl)methyl]aniline
CID 107630013
3-bromo-N-[[4-(dimethylamino)phenyl]methyl]-2-methylaniline
CID 107630152
4-[(3-bromo-2-methylanilino)methyl]-2,6-dimethylphenol
CID 107629630
3-bromo-2-methyl-N-[(4-trimethylsilylphenyl)methyl]aniline
CID 107633546
N-[(3-aminophenyl)methyl]-4-methoxy-2,3-dimethylaniline
CID 115211786
3-[(3-bromo-2-methylanilino)methyl]benzonitrile
CID 103731134
N-[(3-bromo-4-ethoxyphenyl)methyl]-2,3-dimethylaniline
CID 126127933

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(3,4-dimethoxyphenyl)methyl]-2-methylaniline?
The IUPAC name of 3-bromo-N-[(3,4-dimethoxyphenyl)methyl]-2-methylaniline (CID 103818313) is 3-bromo-N-[(3,4-dimethoxyphenyl)methyl]-2-methylaniline.
What is the SMILES notation for 3-bromo-N-[(3,4-dimethoxyphenyl)methyl]-2-methylaniline?
The canonical SMILES for 3-bromo-N-[(3,4-dimethoxyphenyl)methyl]-2-methylaniline is COc1ccc(CNc2cccc(Br)c2C)cc1OC.
What is the InChIKey of 3-bromo-N-[(3,4-dimethoxyphenyl)methyl]-2-methylaniline?
The InChIKey is KPKJVXNAGGVTKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO2/c1-11-13(17)5-4-6-14(11)18-10-12-7-8-15(19-2)16(9-12)20-3/h4-9,18H,10H2,1-3H3.
What are the key properties of 3-bromo-N-[(3,4-dimethoxyphenyl)methyl]-2-methylaniline?
3-bromo-N-[(3,4-dimethoxyphenyl)methyl]-2-methylaniline has a molecular weight of 336.23 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(3,4-dimethoxyphenyl)methyl]-2-methylaniline is sourced from PubChem (CID 103818313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).