2-[2-(3-methoxyphenyl)ethyl]-N-(pyridin-4-ylmethyl)aniline

C21H22N2O — CID 90655460

IUPAC2-[2-(3-methoxyphenyl)ethyl]-N-(pyridin-4-ylmethyl)aniline
SMILESCOc1cccc(CCc2ccccc2NCc2ccncc2)c1
InChIInChI=1S/C21H22N2O/c1-24-20-7-4-5-17(15-20)9-10-19-6-2-3-8-21(19)23-16-18-11-13-22-14-12-18/h2-8,11-15,23H,9-10,16H2,1H3
InChIKeyGKEGKQPBJVDUIS-UHFFFAOYSA-N
MW318.42 g/mol
LogP4.49
Rot. Bonds7

About 2-[2-(3-methoxyphenyl)ethyl]-N-(pyridin-4-ylmethyl)aniline

2-[2-(3-methoxyphenyl)ethyl]-N-(pyridin-4-ylmethyl)aniline (PubChem CID 90655460) has the molecular formula C21H22N2O and a molecular weight of 318.42 g/mol. Its IUPAC name is 2-[2-(3-methoxyphenyl)ethyl]-N-(pyridin-4-ylmethyl)aniline.

Molecular Properties

Compound Name2-[2-(3-methoxyphenyl)ethyl]-N-(pyridin-4-ylmethyl)aniline
PubChem CID90655460
Molecular FormulaC21H22N2O
Molecular Weight318.42 g/mol
Exact Mass318.17
IUPAC Name2-[2-(3-methoxyphenyl)ethyl]-N-(pyridin-4-ylmethyl)aniline
SMILESCOc1cccc(CCc2ccccc2NCc2ccncc2)c1
InChIInChI=1S/C21H22N2O/c1-24-20-7-4-5-17(15-20)9-10-19-6-2-3-8-21(19)23-16-18-11-13-22-14-12-18/h2-8,11-15,23H,9-10,16H2,1H3
InChIKeyGKEGKQPBJVDUIS-UHFFFAOYSA-N
XLogP4.49
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methoxyphenyl)ethyl]-N-(pyridin-4-ylmethyl)aniline?
The IUPAC name of 2-[2-(3-methoxyphenyl)ethyl]-N-(pyridin-4-ylmethyl)aniline (CID 90655460) is 2-[2-(3-methoxyphenyl)ethyl]-N-(pyridin-4-ylmethyl)aniline.
What is the SMILES notation for 2-[2-(3-methoxyphenyl)ethyl]-N-(pyridin-4-ylmethyl)aniline?
The canonical SMILES for 2-[2-(3-methoxyphenyl)ethyl]-N-(pyridin-4-ylmethyl)aniline is COc1cccc(CCc2ccccc2NCc2ccncc2)c1.
What is the InChIKey of 2-[2-(3-methoxyphenyl)ethyl]-N-(pyridin-4-ylmethyl)aniline?
The InChIKey is GKEGKQPBJVDUIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O/c1-24-20-7-4-5-17(15-20)9-10-19-6-2-3-8-21(19)23-16-18-11-13-22-14-12-18/h2-8,11-15,23H,9-10,16H2,1H3.
What are the key properties of 2-[2-(3-methoxyphenyl)ethyl]-N-(pyridin-4-ylmethyl)aniline?
2-[2-(3-methoxyphenyl)ethyl]-N-(pyridin-4-ylmethyl)aniline has a molecular weight of 318.42 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methoxyphenyl)ethyl]-N-(pyridin-4-ylmethyl)aniline is sourced from PubChem (CID 90655460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).