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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Related Compounds

CID 9977044
CID 9977044
CID 50937472
CID 50937472
CID 10360487
CID 10360487
CID 122180957
CID 122180957
CID 122180961
CID 122180961
CID 122180976
CID 122180976
CID 10085486
CID 10085486
CID 10385090
CID 10385090
CID 43090477
CID 43090477
CID 125181394
CID 125181394
CID 10342573
CID 10342573
CID 10435091
CID 10435091

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).