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

C15H16BrNO2 — CID 766065

IUPAC4-bromo-N-[(3,4-dimethoxyphenyl)methyl]aniline
SMILESCOc1ccc(CNc2ccc(Br)cc2)cc1OC
InChIInChI=1S/C15H16BrNO2/c1-18-14-8-3-11(9-15(14)19-2)10-17-13-6-4-12(16)5-7-13/h3-9,17H,10H2,1-2H3
InChIKeyZGHWGISWKFMGEX-UHFFFAOYSA-N
MW322.20 g/mol
LogP4.08
Rot. Bonds5

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

4-bromo-N-[(3,4-dimethoxyphenyl)methyl]aniline (PubChem CID 766065) has the molecular formula C15H16BrNO2 and a molecular weight of 322.20 g/mol. Its IUPAC name is 4-bromo-N-[(3,4-dimethoxyphenyl)methyl]aniline.

Molecular Properties

Compound Name4-bromo-N-[(3,4-dimethoxyphenyl)methyl]aniline
PubChem CID766065
Molecular FormulaC15H16BrNO2
Molecular Weight322.20 g/mol
Exact Mass321.04
IUPAC Name4-bromo-N-[(3,4-dimethoxyphenyl)methyl]aniline
SMILESCOc1ccc(CNc2ccc(Br)cc2)cc1OC
InChIInChI=1S/C15H16BrNO2/c1-18-14-8-3-11(9-15(14)19-2)10-17-13-6-4-12(16)5-7-13/h3-9,17H,10H2,1-2H3
InChIKeyZGHWGISWKFMGEX-UHFFFAOYSA-N
XLogP4.08
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.20
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(3,4-dimethoxyphenyl)methyl]aniline?
The IUPAC name of 4-bromo-N-[(3,4-dimethoxyphenyl)methyl]aniline (CID 766065) is 4-bromo-N-[(3,4-dimethoxyphenyl)methyl]aniline.
What is the SMILES notation for 4-bromo-N-[(3,4-dimethoxyphenyl)methyl]aniline?
The canonical SMILES for 4-bromo-N-[(3,4-dimethoxyphenyl)methyl]aniline is COc1ccc(CNc2ccc(Br)cc2)cc1OC.
What is the InChIKey of 4-bromo-N-[(3,4-dimethoxyphenyl)methyl]aniline?
The InChIKey is ZGHWGISWKFMGEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO2/c1-18-14-8-3-11(9-15(14)19-2)10-17-13-6-4-12(16)5-7-13/h3-9,17H,10H2,1-2H3.
What are the key properties of 4-bromo-N-[(3,4-dimethoxyphenyl)methyl]aniline?
4-bromo-N-[(3,4-dimethoxyphenyl)methyl]aniline has a molecular weight of 322.20 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(3,4-dimethoxyphenyl)methyl]aniline is sourced from PubChem (CID 766065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).