2-(4-bromo-2,5-dimethoxyphenyl)-N-[(2,3-dimethoxyphenyl)methyl]ethanamine

C19H24BrNO4 — CID 122180970

IUPAC2-(4-bromo-2,5-dimethoxyphenyl)-N-[(2,3-dimethoxyphenyl)methyl]ethanamine
SMILESCOc1cc(CCNCc2cccc(OC)c2OC)c(OC)cc1Br
InChIInChI=1S/C19H24BrNO4/c1-22-16-7-5-6-14(19(16)25-4)12-21-9-8-13-10-18(24-3)15(20)11-17(13)23-2/h5-7,10-11,21H,8-9,12H2,1-4H3
InChIKeyFSFKWEKZJSVUMI-UHFFFAOYSA-N
MW410.31 g/mol
LogP3.82
Rot. Bonds9

About 2-(4-bromo-2,5-dimethoxyphenyl)-N-[(2,3-dimethoxyphenyl)methyl]ethanamine

2-(4-bromo-2,5-dimethoxyphenyl)-N-[(2,3-dimethoxyphenyl)methyl]ethanamine (PubChem CID 122180970) has the molecular formula C19H24BrNO4 and a molecular weight of 410.31 g/mol. Its IUPAC name is 2-(4-bromo-2,5-dimethoxyphenyl)-N-[(2,3-dimethoxyphenyl)methyl]ethanamine.

Molecular Properties

Compound Name2-(4-bromo-2,5-dimethoxyphenyl)-N-[(2,3-dimethoxyphenyl)methyl]ethanamine
PubChem CID122180970
Molecular FormulaC19H24BrNO4
Molecular Weight410.31 g/mol
Exact Mass409.09
IUPAC Name2-(4-bromo-2,5-dimethoxyphenyl)-N-[(2,3-dimethoxyphenyl)methyl]ethanamine
SMILESCOc1cc(CCNCc2cccc(OC)c2OC)c(OC)cc1Br
InChIInChI=1S/C19H24BrNO4/c1-22-16-7-5-6-14(19(16)25-4)12-21-9-8-13-10-18(24-3)15(20)11-17(13)23-2/h5-7,10-11,21H,8-9,12H2,1-4H3
InChIKeyFSFKWEKZJSVUMI-UHFFFAOYSA-N
XLogP3.82
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.31
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2,5-dimethoxyphenyl)-N-[(2,3-dimethoxyphenyl)methyl]ethanamine?
The IUPAC name of 2-(4-bromo-2,5-dimethoxyphenyl)-N-[(2,3-dimethoxyphenyl)methyl]ethanamine (CID 122180970) is 2-(4-bromo-2,5-dimethoxyphenyl)-N-[(2,3-dimethoxyphenyl)methyl]ethanamine.
What is the SMILES notation for 2-(4-bromo-2,5-dimethoxyphenyl)-N-[(2,3-dimethoxyphenyl)methyl]ethanamine?
The canonical SMILES for 2-(4-bromo-2,5-dimethoxyphenyl)-N-[(2,3-dimethoxyphenyl)methyl]ethanamine is COc1cc(CCNCc2cccc(OC)c2OC)c(OC)cc1Br.
What is the InChIKey of 2-(4-bromo-2,5-dimethoxyphenyl)-N-[(2,3-dimethoxyphenyl)methyl]ethanamine?
The InChIKey is FSFKWEKZJSVUMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BrNO4/c1-22-16-7-5-6-14(19(16)25-4)12-21-9-8-13-10-18(24-3)15(20)11-17(13)23-2/h5-7,10-11,21H,8-9,12H2,1-4H3.
What are the key properties of 2-(4-bromo-2,5-dimethoxyphenyl)-N-[(2,3-dimethoxyphenyl)methyl]ethanamine?
2-(4-bromo-2,5-dimethoxyphenyl)-N-[(2,3-dimethoxyphenyl)methyl]ethanamine has a molecular weight of 410.31 g/mol, XLogP of 3.82, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2,5-dimethoxyphenyl)-N-[(2,3-dimethoxyphenyl)methyl]ethanamine is sourced from PubChem (CID 122180970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).