2-(4-bromo-2,5-dimethoxyphenyl)-N-(pyridin-2-ylmethyl)ethanamine

C16H19BrN2O2 — CID 122180967

IUPAC2-(4-bromo-2,5-dimethoxyphenyl)-N-(pyridin-2-ylmethyl)ethanamine
SMILESCOc1cc(CCNCc2ccccn2)c(OC)cc1Br
InChIInChI=1S/C16H19BrN2O2/c1-20-15-10-14(17)16(21-2)9-12(15)6-8-18-11-13-5-3-4-7-19-13/h3-5,7,9-10,18H,6,8,11H2,1-2H3
InChIKeyFTGWSNODMDDJLT-UHFFFAOYSA-N
MW351.24 g/mol
LogP3.19
Rot. Bonds7

About 2-(4-bromo-2,5-dimethoxyphenyl)-N-(pyridin-2-ylmethyl)ethanamine

2-(4-bromo-2,5-dimethoxyphenyl)-N-(pyridin-2-ylmethyl)ethanamine (PubChem CID 122180967) has the molecular formula C16H19BrN2O2 and a molecular weight of 351.24 g/mol. Its IUPAC name is 2-(4-bromo-2,5-dimethoxyphenyl)-N-(pyridin-2-ylmethyl)ethanamine.

Molecular Properties

Compound Name2-(4-bromo-2,5-dimethoxyphenyl)-N-(pyridin-2-ylmethyl)ethanamine
PubChem CID122180967
Molecular FormulaC16H19BrN2O2
Molecular Weight351.24 g/mol
Exact Mass350.06
IUPAC Name2-(4-bromo-2,5-dimethoxyphenyl)-N-(pyridin-2-ylmethyl)ethanamine
SMILESCOc1cc(CCNCc2ccccn2)c(OC)cc1Br
InChIInChI=1S/C16H19BrN2O2/c1-20-15-10-14(17)16(21-2)9-12(15)6-8-18-11-13-5-3-4-7-19-13/h3-5,7,9-10,18H,6,8,11H2,1-2H3
InChIKeyFTGWSNODMDDJLT-UHFFFAOYSA-N
XLogP3.19
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.24
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(pyridin-2-ylmethyl)ethanamine?
The IUPAC name of 2-(4-bromo-2,5-dimethoxyphenyl)-N-(pyridin-2-ylmethyl)ethanamine (CID 122180967) is 2-(4-bromo-2,5-dimethoxyphenyl)-N-(pyridin-2-ylmethyl)ethanamine.
What is the SMILES notation for 2-(4-bromo-2,5-dimethoxyphenyl)-N-(pyridin-2-ylmethyl)ethanamine?
The canonical SMILES for 2-(4-bromo-2,5-dimethoxyphenyl)-N-(pyridin-2-ylmethyl)ethanamine is COc1cc(CCNCc2ccccn2)c(OC)cc1Br.
What is the InChIKey of 2-(4-bromo-2,5-dimethoxyphenyl)-N-(pyridin-2-ylmethyl)ethanamine?
The InChIKey is FTGWSNODMDDJLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O2/c1-20-15-10-14(17)16(21-2)9-12(15)6-8-18-11-13-5-3-4-7-19-13/h3-5,7,9-10,18H,6,8,11H2,1-2H3.
What are the key properties of 2-(4-bromo-2,5-dimethoxyphenyl)-N-(pyridin-2-ylmethyl)ethanamine?
2-(4-bromo-2,5-dimethoxyphenyl)-N-(pyridin-2-ylmethyl)ethanamine has a molecular weight of 351.24 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2,5-dimethoxyphenyl)-N-(pyridin-2-ylmethyl)ethanamine is sourced from PubChem (CID 122180967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).