3-bromo-N-[(2,6-dimethylphenyl)methyl]-5-methoxyaniline

C16H18BrNO — CID 82868424

IUPAC3-bromo-N-[(2,6-dimethylphenyl)methyl]-5-methoxyaniline
SMILESCOc1cc(Br)cc(NCc2c(C)cccc2C)c1
InChIInChI=1S/C16H18BrNO/c1-11-5-4-6-12(2)16(11)10-18-14-7-13(17)8-15(9-14)19-3/h4-9,18H,10H2,1-3H3
InChIKeyPYEAFAFBLDEZRM-UHFFFAOYSA-N
MW320.23 g/mol
LogP4.69
Rot. Bonds4

About 3-bromo-N-[(2,6-dimethylphenyl)methyl]-5-methoxyaniline

3-bromo-N-[(2,6-dimethylphenyl)methyl]-5-methoxyaniline (PubChem CID 82868424) has the molecular formula C16H18BrNO and a molecular weight of 320.23 g/mol. Its IUPAC name is 3-bromo-N-[(2,6-dimethylphenyl)methyl]-5-methoxyaniline.

Molecular Properties

Compound Name3-bromo-N-[(2,6-dimethylphenyl)methyl]-5-methoxyaniline
PubChem CID82868424
Molecular FormulaC16H18BrNO
Molecular Weight320.23 g/mol
Exact Mass319.06
IUPAC Name3-bromo-N-[(2,6-dimethylphenyl)methyl]-5-methoxyaniline
SMILESCOc1cc(Br)cc(NCc2c(C)cccc2C)c1
InChIInChI=1S/C16H18BrNO/c1-11-5-4-6-12(2)16(11)10-18-14-7-13(17)8-15(9-14)19-3/h4-9,18H,10H2,1-3H3
InChIKeyPYEAFAFBLDEZRM-UHFFFAOYSA-N
XLogP4.69
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.23
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-bromo-N-[(2,6-dimethylphenyl)methyl]-5-methoxyaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-bromo-N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-5-methoxyaniline
CID 82860183
3-bromo-5-methoxy-N-(thiophen-3-ylmethyl)aniline
CID 82858320
3-bromo-N-[(4-iodophenyl)methyl]-5-methoxyaniline
CID 82868129
3-bromo-N-[(2-chloro-4-methylphenyl)methyl]-5-methoxyaniline
CID 106863048
3-bromo-N-[(2-chloro-3-fluorophenyl)methyl]-5-methoxyaniline
CID 112652219
5-bromo-N-[(2,6-dimethylphenyl)methyl]pyridin-3-amine
CID 113260946
2-[2-[(3-bromo-5-methoxyanilino)methyl]phenyl]acetic acid
CID 82861170
N-[(2,6-difluorophenyl)methyl]-3,5-dimethoxyaniline
CID 23848155
3-bromo-N-[(2,4-difluorophenyl)methyl]-5-methoxyaniline
CID 82857286
3-bromo-N-(1H-indol-7-ylmethyl)-5-methoxyaniline
CID 103876462
3-bromo-5-methyl-N-[(2,4,6-trimethylphenyl)methyl]aniline
CID 107582495
3-bromo-5-methoxy-N-[(4-methyl-3-nitrophenyl)methyl]aniline
CID 82860216

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(2,6-dimethylphenyl)methyl]-5-methoxyaniline?
The IUPAC name of 3-bromo-N-[(2,6-dimethylphenyl)methyl]-5-methoxyaniline (CID 82868424) is 3-bromo-N-[(2,6-dimethylphenyl)methyl]-5-methoxyaniline.
What is the SMILES notation for 3-bromo-N-[(2,6-dimethylphenyl)methyl]-5-methoxyaniline?
The canonical SMILES for 3-bromo-N-[(2,6-dimethylphenyl)methyl]-5-methoxyaniline is COc1cc(Br)cc(NCc2c(C)cccc2C)c1.
What is the InChIKey of 3-bromo-N-[(2,6-dimethylphenyl)methyl]-5-methoxyaniline?
The InChIKey is PYEAFAFBLDEZRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO/c1-11-5-4-6-12(2)16(11)10-18-14-7-13(17)8-15(9-14)19-3/h4-9,18H,10H2,1-3H3.
What are the key properties of 3-bromo-N-[(2,6-dimethylphenyl)methyl]-5-methoxyaniline?
3-bromo-N-[(2,6-dimethylphenyl)methyl]-5-methoxyaniline has a molecular weight of 320.23 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(2,6-dimethylphenyl)methyl]-5-methoxyaniline is sourced from PubChem (CID 82868424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).