3-[[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]methyl]-4-fluorobenzonitrile

C20H23FN2O2 — CID 18154612

IUPAC3-[[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]methyl]-4-fluorobenzonitrile
SMILESCCOc1ccc(CN(CC)Cc2cc(C#N)ccc2F)cc1OC
InChIInChI=1S/C20H23FN2O2/c1-4-23(14-17-10-15(12-22)6-8-18(17)21)13-16-7-9-19(25-5-2)20(11-16)24-3/h6-11H,4-5,13-14H2,1-3H3
InChIKeyPSSOQNDKIFJMSQ-UHFFFAOYSA-N
MW342.41 g/mol
LogP4.13
Rot. Bonds8

About 3-[[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]methyl]-4-fluorobenzonitrile

3-[[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]methyl]-4-fluorobenzonitrile (PubChem CID 18154612) has the molecular formula C20H23FN2O2 and a molecular weight of 342.41 g/mol. Its IUPAC name is 3-[[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]methyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name3-[[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]methyl]-4-fluorobenzonitrile
PubChem CID18154612
Molecular FormulaC20H23FN2O2
Molecular Weight342.41 g/mol
Exact Mass342.17
IUPAC Name3-[[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]methyl]-4-fluorobenzonitrile
SMILESCCOc1ccc(CN(CC)Cc2cc(C#N)ccc2F)cc1OC
InChIInChI=1S/C20H23FN2O2/c1-4-23(14-17-10-15(12-22)6-8-18(17)21)13-16-7-9-19(25-5-2)20(11-16)24-3/h6-11H,4-5,13-14H2,1-3H3
InChIKeyPSSOQNDKIFJMSQ-UHFFFAOYSA-N
XLogP4.13
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.41
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[(3,4-dimethoxyphenyl)methyl-ethylamino]methyl]benzonitrile
CID 32661982
N-[(2-chloro-7-methoxyquinolin-3-yl)methyl]-N-[(4-ethoxy-3-methoxyphenyl)methyl]ethanamine
CID 16608746
4-[(4-chlorophenyl)methoxy]-3-methoxybenzonitrile
CID 2240004
1-[(5-cyano-2-fluorophenyl)methyl]-3-[2-(3,4-diethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111498433
4-[(4-cyanophenyl)methoxy]-3-methoxybenzonitrile
CID 4808207
4-[(4-ethoxy-3-methoxyanilino)methyl]benzonitrile
CID 43231976
3-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-methylpropanenitrile
CID 54943422
N-[(2,4-dichlorophenyl)methyl]-2-[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]acetamide
CID 16620426
3-[2-(2-ethoxyphenoxy)ethoxy]-4-methoxybenzonitrile
CID 20993127
4-[[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]methyl]aniline
CID 43458882
4-ethoxy-3-propylbenzonitrile
CID 142917142
3-ethoxy-4-[(2-methoxyphenyl)methoxy]benzonitrile
CID 60656824

Frequently Asked Questions

What is the IUPAC name of 3-[[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]methyl]-4-fluorobenzonitrile?
The IUPAC name of 3-[[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]methyl]-4-fluorobenzonitrile (CID 18154612) is 3-[[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]methyl]-4-fluorobenzonitrile.
What is the SMILES notation for 3-[[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]methyl]-4-fluorobenzonitrile?
The canonical SMILES for 3-[[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]methyl]-4-fluorobenzonitrile is CCOc1ccc(CN(CC)Cc2cc(C#N)ccc2F)cc1OC.
What is the InChIKey of 3-[[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]methyl]-4-fluorobenzonitrile?
The InChIKey is PSSOQNDKIFJMSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O2/c1-4-23(14-17-10-15(12-22)6-8-18(17)21)13-16-7-9-19(25-5-2)20(11-16)24-3/h6-11H,4-5,13-14H2,1-3H3.
What are the key properties of 3-[[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]methyl]-4-fluorobenzonitrile?
3-[[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]methyl]-4-fluorobenzonitrile has a molecular weight of 342.41 g/mol, XLogP of 4.13, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]methyl]-4-fluorobenzonitrile is sourced from PubChem (CID 18154612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).