4-bromo-3-methoxy-N-(2-pyridin-4-ylethyl)aniline

C14H15BrN2O — CID 82868263

IUPAC4-bromo-3-methoxy-N-(2-pyridin-4-ylethyl)aniline
SMILESCOc1cc(NCCc2ccncc2)ccc1Br
InChIInChI=1S/C14H15BrN2O/c1-18-14-10-12(2-3-13(14)15)17-9-6-11-4-7-16-8-5-11/h2-5,7-8,10,17H,6,9H2,1H3
InChIKeyOTKQTLHTSCJHNP-UHFFFAOYSA-N
MW307.19 g/mol
LogP3.51
Rot. Bonds5

About 4-bromo-3-methoxy-N-(2-pyridin-4-ylethyl)aniline

4-bromo-3-methoxy-N-(2-pyridin-4-ylethyl)aniline (PubChem CID 82868263) has the molecular formula C14H15BrN2O and a molecular weight of 307.19 g/mol. Its IUPAC name is 4-bromo-3-methoxy-N-(2-pyridin-4-ylethyl)aniline.

Molecular Properties

Compound Name4-bromo-3-methoxy-N-(2-pyridin-4-ylethyl)aniline
PubChem CID82868263
Molecular FormulaC14H15BrN2O
Molecular Weight307.19 g/mol
Exact Mass306.04
IUPAC Name4-bromo-3-methoxy-N-(2-pyridin-4-ylethyl)aniline
SMILESCOc1cc(NCCc2ccncc2)ccc1Br
InChIInChI=1S/C14H15BrN2O/c1-18-14-10-12(2-3-13(14)15)17-9-6-11-4-7-16-8-5-11/h2-5,7-8,10,17H,6,9H2,1H3
InChIKeyOTKQTLHTSCJHNP-UHFFFAOYSA-N
XLogP3.51
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.19
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-methoxy-N-(2-pyridin-4-ylethyl)aniline?
The IUPAC name of 4-bromo-3-methoxy-N-(2-pyridin-4-ylethyl)aniline (CID 82868263) is 4-bromo-3-methoxy-N-(2-pyridin-4-ylethyl)aniline.
What is the SMILES notation for 4-bromo-3-methoxy-N-(2-pyridin-4-ylethyl)aniline?
The canonical SMILES for 4-bromo-3-methoxy-N-(2-pyridin-4-ylethyl)aniline is COc1cc(NCCc2ccncc2)ccc1Br.
What is the InChIKey of 4-bromo-3-methoxy-N-(2-pyridin-4-ylethyl)aniline?
The InChIKey is OTKQTLHTSCJHNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O/c1-18-14-10-12(2-3-13(14)15)17-9-6-11-4-7-16-8-5-11/h2-5,7-8,10,17H,6,9H2,1H3.
What are the key properties of 4-bromo-3-methoxy-N-(2-pyridin-4-ylethyl)aniline?
4-bromo-3-methoxy-N-(2-pyridin-4-ylethyl)aniline has a molecular weight of 307.19 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-methoxy-N-(2-pyridin-4-ylethyl)aniline is sourced from PubChem (CID 82868263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).