3-bromo-N-[(2,3-dimethoxyphenyl)methyl]-5-methylaniline

C16H18BrNO2 — CID 104938214

IUPAC3-bromo-N-[(2,3-dimethoxyphenyl)methyl]-5-methylaniline
SMILESCOc1cccc(CNc2cc(C)cc(Br)c2)c1OC
InChIInChI=1S/C16H18BrNO2/c1-11-7-13(17)9-14(8-11)18-10-12-5-4-6-15(19-2)16(12)20-3/h4-9,18H,10H2,1-3H3
InChIKeySSDDHVGANIOJID-UHFFFAOYSA-N
MW336.23 g/mol
LogP4.39
Rot. Bonds5

About 3-bromo-N-[(2,3-dimethoxyphenyl)methyl]-5-methylaniline

3-bromo-N-[(2,3-dimethoxyphenyl)methyl]-5-methylaniline (PubChem CID 104938214) has the molecular formula C16H18BrNO2 and a molecular weight of 336.23 g/mol. Its IUPAC name is 3-bromo-N-[(2,3-dimethoxyphenyl)methyl]-5-methylaniline.

Molecular Properties

Compound Name3-bromo-N-[(2,3-dimethoxyphenyl)methyl]-5-methylaniline
PubChem CID104938214
Molecular FormulaC16H18BrNO2
Molecular Weight336.23 g/mol
Exact Mass335.05
IUPAC Name3-bromo-N-[(2,3-dimethoxyphenyl)methyl]-5-methylaniline
SMILESCOc1cccc(CNc2cc(C)cc(Br)c2)c1OC
InChIInChI=1S/C16H18BrNO2/c1-11-7-13(17)9-14(8-11)18-10-12-5-4-6-15(19-2)16(12)20-3/h4-9,18H,10H2,1-3H3
InChIKeySSDDHVGANIOJID-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

N-[(2,3-dimethoxyphenyl)methyl]-3-methylaniline
CID 784077
N-[(2,3-dimethoxyphenyl)methyl]-4-methylaniline
CID 4143681
N-[(2-ethoxy-3-methoxyphenyl)methyl]-3,5-dimethylaniline
CID 39386959
3-bromo-N-[(2-methoxy-5-methylphenyl)methyl]-5-methylaniline
CID 107582097
3,5-dimethyl-N-[(2,3,4-trimethoxyphenyl)methyl]aniline
CID 775203
2-bromo-N-[(2,3-dimethoxyphenyl)methyl]-5-methylaniline
CID 82761585
2-[(3-bromo-5-methylanilino)methyl]-6-ethoxyphenol
CID 104938251
3-bromo-N-[(5-chloro-2-methoxyphenyl)methyl]-5-methylaniline
CID 107582300
N-[(2,3-dimethoxyphenyl)methyl]-4-fluoro-3-methylaniline
CID 62810743
4-tert-butyl-N-[(2,3-dimethoxyphenyl)methyl]aniline
CID 39422649
3-bromo-N-[(2-ethylphenyl)methyl]-5-methylaniline
CID 107582552
3-chloro-N-[(2,3-dimethoxyphenyl)methyl]-5-fluoroaniline
CID 103818353

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(2,3-dimethoxyphenyl)methyl]-5-methylaniline?
The IUPAC name of 3-bromo-N-[(2,3-dimethoxyphenyl)methyl]-5-methylaniline (CID 104938214) is 3-bromo-N-[(2,3-dimethoxyphenyl)methyl]-5-methylaniline.
What is the SMILES notation for 3-bromo-N-[(2,3-dimethoxyphenyl)methyl]-5-methylaniline?
The canonical SMILES for 3-bromo-N-[(2,3-dimethoxyphenyl)methyl]-5-methylaniline is COc1cccc(CNc2cc(C)cc(Br)c2)c1OC.
What is the InChIKey of 3-bromo-N-[(2,3-dimethoxyphenyl)methyl]-5-methylaniline?
The InChIKey is SSDDHVGANIOJID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO2/c1-11-7-13(17)9-14(8-11)18-10-12-5-4-6-15(19-2)16(12)20-3/h4-9,18H,10H2,1-3H3.
What are the key properties of 3-bromo-N-[(2,3-dimethoxyphenyl)methyl]-5-methylaniline?
3-bromo-N-[(2,3-dimethoxyphenyl)methyl]-5-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-[(2,3-dimethoxyphenyl)methyl]-5-methylaniline is sourced from PubChem (CID 104938214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).