3-[(3-amino-4-methoxyphenyl)methoxy]-5-methoxybenzonitrile

C16H16N2O3 — CID 103566547

IUPAC3-[(3-amino-4-methoxyphenyl)methoxy]-5-methoxybenzonitrile
SMILESCOc1cc(C#N)cc(OCc2ccc(OC)c(N)c2)c1
InChIInChI=1S/C16H16N2O3/c1-19-13-5-12(9-17)6-14(8-13)21-10-11-3-4-16(20-2)15(18)7-11/h3-8H,10,18H2,1-2H3
InChIKeyXOWYZHNMLOMNNM-UHFFFAOYSA-N
MW284.32 g/mol
LogP2.74
Rot. Bonds5

About 3-[(3-amino-4-methoxyphenyl)methoxy]-5-methoxybenzonitrile

3-[(3-amino-4-methoxyphenyl)methoxy]-5-methoxybenzonitrile (PubChem CID 103566547) has the molecular formula C16H16N2O3 and a molecular weight of 284.32 g/mol. Its IUPAC name is 3-[(3-amino-4-methoxyphenyl)methoxy]-5-methoxybenzonitrile.

Molecular Properties

Compound Name3-[(3-amino-4-methoxyphenyl)methoxy]-5-methoxybenzonitrile
PubChem CID103566547
Molecular FormulaC16H16N2O3
Molecular Weight284.32 g/mol
Exact Mass284.12
IUPAC Name3-[(3-amino-4-methoxyphenyl)methoxy]-5-methoxybenzonitrile
SMILESCOc1cc(C#N)cc(OCc2ccc(OC)c(N)c2)c1
InChIInChI=1S/C16H16N2O3/c1-19-13-5-12(9-17)6-14(8-13)21-10-11-3-4-16(20-2)15(18)7-11/h3-8H,10,18H2,1-2H3
InChIKeyXOWYZHNMLOMNNM-UHFFFAOYSA-N
XLogP2.74
TPSA77.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(3,5-dimethoxyphenoxy)methyl]benzonitrile
CID 7707174
5-[(4-aminophenoxy)methyl]-2-methoxybenzonitrile
CID 65341217
3-[(3-bromophenyl)methoxy]-5-methoxybenzonitrile
CID 103567180
4-[(3-amino-4-methoxyphenyl)methoxy]benzamide
CID 28557381
3-[(6-chloro-3-pyridinyl)methoxy]-5-methoxybenzonitrile
CID 103566677
3-[2-(4-aminophenyl)ethoxy]-5-methoxybenzonitrile
CID 103566552
3-[(2-amino-4-bromophenyl)methoxy]-5-methoxybenzonitrile
CID 103566498
3-[(3-cyano-5-methoxyphenoxy)methyl]-5-fluorobenzonitrile
CID 103566793
2-[(3-cyano-5-methoxyphenoxy)methyl]-4-fluorobenzonitrile
CID 103577959
4-[(3,5-dimethoxyphenoxy)methyl]aniline
CID 43589819
5-[(3-bromo-4-fluorophenoxy)methyl]-2-methoxyaniline
CID 83233823
3-(4-amino-3-methoxyphenoxy)-5-methoxybenzonitrile
CID 103566398

Frequently Asked Questions

What is the IUPAC name of 3-[(3-amino-4-methoxyphenyl)methoxy]-5-methoxybenzonitrile?
The IUPAC name of 3-[(3-amino-4-methoxyphenyl)methoxy]-5-methoxybenzonitrile (CID 103566547) is 3-[(3-amino-4-methoxyphenyl)methoxy]-5-methoxybenzonitrile.
What is the SMILES notation for 3-[(3-amino-4-methoxyphenyl)methoxy]-5-methoxybenzonitrile?
The canonical SMILES for 3-[(3-amino-4-methoxyphenyl)methoxy]-5-methoxybenzonitrile is COc1cc(C#N)cc(OCc2ccc(OC)c(N)c2)c1.
What is the InChIKey of 3-[(3-amino-4-methoxyphenyl)methoxy]-5-methoxybenzonitrile?
The InChIKey is XOWYZHNMLOMNNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3/c1-19-13-5-12(9-17)6-14(8-13)21-10-11-3-4-16(20-2)15(18)7-11/h3-8H,10,18H2,1-2H3.
What are the key properties of 3-[(3-amino-4-methoxyphenyl)methoxy]-5-methoxybenzonitrile?
3-[(3-amino-4-methoxyphenyl)methoxy]-5-methoxybenzonitrile has a molecular weight of 284.32 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-amino-4-methoxyphenyl)methoxy]-5-methoxybenzonitrile is sourced from PubChem (CID 103566547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).