3-[2-(4-aminophenyl)ethoxy]-5-methoxybenzonitrile

C16H16N2O2 — CID 103566552

IUPAC3-[2-(4-aminophenyl)ethoxy]-5-methoxybenzonitrile
SMILESCOc1cc(C#N)cc(OCCc2ccc(N)cc2)c1
InChIInChI=1S/C16H16N2O2/c1-19-15-8-13(11-17)9-16(10-15)20-7-6-12-2-4-14(18)5-3-12/h2-5,8-10H,6-7,18H2,1H3
InChIKeyKIUBYPGGIKBOSD-UHFFFAOYSA-N
MW268.32 g/mol
LogP2.77
Rot. Bonds5

About 3-[2-(4-aminophenyl)ethoxy]-5-methoxybenzonitrile

3-[2-(4-aminophenyl)ethoxy]-5-methoxybenzonitrile (PubChem CID 103566552) has the molecular formula C16H16N2O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is 3-[2-(4-aminophenyl)ethoxy]-5-methoxybenzonitrile.

Molecular Properties

Compound Name3-[2-(4-aminophenyl)ethoxy]-5-methoxybenzonitrile
PubChem CID103566552
Molecular FormulaC16H16N2O2
Molecular Weight268.32 g/mol
Exact Mass268.12
IUPAC Name3-[2-(4-aminophenyl)ethoxy]-5-methoxybenzonitrile
SMILESCOc1cc(C#N)cc(OCCc2ccc(N)cc2)c1
InChIInChI=1S/C16H16N2O2/c1-19-15-8-13(11-17)9-16(10-15)20-7-6-12-2-4-14(18)5-3-12/h2-5,8-10H,6-7,18H2,1H3
InChIKeyKIUBYPGGIKBOSD-UHFFFAOYSA-N
XLogP2.77
TPSA68.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-(2-cyanoethoxy)-5-methoxybenzonitrile
CID 103566780
4-[(3,5-dimethoxyphenoxy)methyl]aniline
CID 43589819
3-[(3-amino-4-methoxyphenyl)methoxy]-5-methoxybenzonitrile
CID 103566547
4-[(3,5-dimethoxyphenoxy)methyl]benzonitrile
CID 7707174
2-(3-cyano-5-methoxyphenoxy)ethanesulfonamide
CID 103568365
3-methoxy-5-[3-(methylamino)propoxy]benzonitrile
CID 103568078
4-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]aniline
CID 43519772
3-(6-hydroxyhexoxy)-5-methoxybenzonitrile
CID 103577964
3-methoxy-5-pent-4-ynoxybenzonitrile
CID 103567166
3-(3-amino-5-methoxyphenoxy)-5-methoxybenzonitrile
CID 103566372
3-(3-cyano-5-methoxyphenoxy)propanoic acid
CID 103566186
3-methoxy-5-(3-methylbut-3-enoxy)benzonitrile
CID 103566906

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-aminophenyl)ethoxy]-5-methoxybenzonitrile?
The IUPAC name of 3-[2-(4-aminophenyl)ethoxy]-5-methoxybenzonitrile (CID 103566552) is 3-[2-(4-aminophenyl)ethoxy]-5-methoxybenzonitrile.
What is the SMILES notation for 3-[2-(4-aminophenyl)ethoxy]-5-methoxybenzonitrile?
The canonical SMILES for 3-[2-(4-aminophenyl)ethoxy]-5-methoxybenzonitrile is COc1cc(C#N)cc(OCCc2ccc(N)cc2)c1.
What is the InChIKey of 3-[2-(4-aminophenyl)ethoxy]-5-methoxybenzonitrile?
The InChIKey is KIUBYPGGIKBOSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2/c1-19-15-8-13(11-17)9-16(10-15)20-7-6-12-2-4-14(18)5-3-12/h2-5,8-10H,6-7,18H2,1H3.
What are the key properties of 3-[2-(4-aminophenyl)ethoxy]-5-methoxybenzonitrile?
3-[2-(4-aminophenyl)ethoxy]-5-methoxybenzonitrile has a molecular weight of 268.32 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-aminophenyl)ethoxy]-5-methoxybenzonitrile is sourced from PubChem (CID 103566552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).