4-[1-(4-aminophenyl)ethoxy]-3-methoxybenzonitrile

C16H16N2O2 — CID 61261287

IUPAC4-[1-(4-aminophenyl)ethoxy]-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1OC(C)c1ccc(N)cc1
InChIInChI=1S/C16H16N2O2/c1-11(13-4-6-14(18)7-5-13)20-15-8-3-12(10-17)9-16(15)19-2/h3-9,11H,18H2,1-2H3
InChIKeyYTAXLDVKUGUKMV-UHFFFAOYSA-N
MW268.32 g/mol
LogP3.29
Rot. Bonds4

About 4-[1-(4-aminophenyl)ethoxy]-3-methoxybenzonitrile

4-[1-(4-aminophenyl)ethoxy]-3-methoxybenzonitrile (PubChem CID 61261287) has the molecular formula C16H16N2O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is 4-[1-(4-aminophenyl)ethoxy]-3-methoxybenzonitrile.

Molecular Properties

Compound Name4-[1-(4-aminophenyl)ethoxy]-3-methoxybenzonitrile
PubChem CID61261287
Molecular FormulaC16H16N2O2
Molecular Weight268.32 g/mol
Exact Mass268.12
IUPAC Name4-[1-(4-aminophenyl)ethoxy]-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1OC(C)c1ccc(N)cc1
InChIInChI=1S/C16H16N2O2/c1-11(13-4-6-14(18)7-5-13)20-15-8-3-12(10-17)9-16(15)19-2/h3-9,11H,18H2,1-2H3
InChIKeyYTAXLDVKUGUKMV-UHFFFAOYSA-N
XLogP3.29
TPSA68.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[4-[1-(4-aminophenyl)ethoxy]-3-methoxyphenyl]methanol
CID 107742769
3-methoxy-4-[(1R)-1-(3-nitrophenyl)ethoxy]benzonitrile
CID 8978383
ethyl (2R)-2-(4-cyano-2-methoxyphenoxy)propanoate
CID 7371866
4-[4-(1-hydroxyethyl)phenoxy]-3-methoxybenzonitrile
CID 43506373
4-(4-aminoanilino)-3-methoxybenzonitrile
CID 104847876
4-[(1R)-1-aminoethyl]-3-methoxybenzonitrile
CID 130815780
4-[1-(4-methoxyphenyl)ethoxy]benzonitrile
CID 117052702
4-(1-aminoethyl)-3-methoxybenzonitrile
CID 130000093
3-methoxy-4-[2-oxo-2-(4-propan-2-ylphenyl)ethoxy]benzonitrile
CID 7757521
4-methoxy-3-(1-pyridin-2-ylethoxy)benzonitrile
CID 117053031
3-amino-4-propan-2-yloxybenzonitrile
CID 43518279
4-[1-(4-fluorophenyl)-1-oxopropan-2-yl]oxy-3-methoxybenzonitrile
CID 17401659

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-aminophenyl)ethoxy]-3-methoxybenzonitrile?
The IUPAC name of 4-[1-(4-aminophenyl)ethoxy]-3-methoxybenzonitrile (CID 61261287) is 4-[1-(4-aminophenyl)ethoxy]-3-methoxybenzonitrile.
What is the SMILES notation for 4-[1-(4-aminophenyl)ethoxy]-3-methoxybenzonitrile?
The canonical SMILES for 4-[1-(4-aminophenyl)ethoxy]-3-methoxybenzonitrile is COc1cc(C#N)ccc1OC(C)c1ccc(N)cc1.
What is the InChIKey of 4-[1-(4-aminophenyl)ethoxy]-3-methoxybenzonitrile?
The InChIKey is YTAXLDVKUGUKMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2/c1-11(13-4-6-14(18)7-5-13)20-15-8-3-12(10-17)9-16(15)19-2/h3-9,11H,18H2,1-2H3.
What are the key properties of 4-[1-(4-aminophenyl)ethoxy]-3-methoxybenzonitrile?
4-[1-(4-aminophenyl)ethoxy]-3-methoxybenzonitrile has a molecular weight of 268.32 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-aminophenyl)ethoxy]-3-methoxybenzonitrile is sourced from PubChem (CID 61261287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).