3-[4-amino-3-(cyanomethyl)phenoxy]-5-methoxybenzonitrile

C16H13N3O2 — CID 103566390

IUPAC3-[4-amino-3-(cyanomethyl)phenoxy]-5-methoxybenzonitrile
SMILESCOc1cc(C#N)cc(Oc2ccc(N)c(CC#N)c2)c1
InChIInChI=1S/C16H13N3O2/c1-20-14-6-11(10-18)7-15(9-14)21-13-2-3-16(19)12(8-13)4-5-17/h2-3,6-9H,4,19H2,1H3
InChIKeyAPQGJSYSXNKUFS-UHFFFAOYSA-N
MW279.30 g/mol
LogP3.01
Rot. Bonds4

About 3-[4-amino-3-(cyanomethyl)phenoxy]-5-methoxybenzonitrile

3-[4-amino-3-(cyanomethyl)phenoxy]-5-methoxybenzonitrile (PubChem CID 103566390) has the molecular formula C16H13N3O2 and a molecular weight of 279.30 g/mol. Its IUPAC name is 3-[4-amino-3-(cyanomethyl)phenoxy]-5-methoxybenzonitrile.

Molecular Properties

Compound Name3-[4-amino-3-(cyanomethyl)phenoxy]-5-methoxybenzonitrile
PubChem CID103566390
Molecular FormulaC16H13N3O2
Molecular Weight279.30 g/mol
Exact Mass279.10
IUPAC Name3-[4-amino-3-(cyanomethyl)phenoxy]-5-methoxybenzonitrile
SMILESCOc1cc(C#N)cc(Oc2ccc(N)c(CC#N)c2)c1
InChIInChI=1S/C16H13N3O2/c1-20-14-6-11(10-18)7-15(9-14)21-13-2-3-16(19)12(8-13)4-5-17/h2-3,6-9H,4,19H2,1H3
InChIKeyAPQGJSYSXNKUFS-UHFFFAOYSA-N
XLogP3.01
TPSA92.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 53.01
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

3-[4-amino-3-(cyanomethyl)phenoxy]benzonitrile
CID 102624859
3-(4-amino-3-methoxyphenoxy)-5-methoxybenzonitrile
CID 103566398
2-[2-amino-5-(3,5-dimethylphenoxy)phenyl]acetonitrile
CID 102624822
2-[2-amino-5-(2-bromo-4-methoxyphenoxy)phenyl]acetonitrile
CID 102624994
2-[2-amino-5-(3-ethoxyphenoxy)phenyl]acetonitrile
CID 102624933
2-[2-amino-5-(4-chlorophenoxy)phenyl]acetonitrile
CID 102624819
3-(3-amino-5-methoxyphenoxy)-5-methoxybenzonitrile
CID 103566372
2-[2-amino-5-(2-methoxy-4-methylphenoxy)phenyl]acetonitrile
CID 102624837
2-[2-amino-5-(3-tert-butylphenoxy)phenyl]acetonitrile
CID 102624898
2-[2-amino-5-(2-methylphenoxy)phenyl]acetonitrile
CID 102624823
4-(3-cyano-5-methoxyphenoxy)-2-methylbenzonitrile
CID 103566752
2-[2-amino-5-(3,3-dimethylbutoxy)phenyl]acetonitrile
CID 102624966

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-3-(cyanomethyl)phenoxy]-5-methoxybenzonitrile?
The IUPAC name of 3-[4-amino-3-(cyanomethyl)phenoxy]-5-methoxybenzonitrile (CID 103566390) is 3-[4-amino-3-(cyanomethyl)phenoxy]-5-methoxybenzonitrile.
What is the SMILES notation for 3-[4-amino-3-(cyanomethyl)phenoxy]-5-methoxybenzonitrile?
The canonical SMILES for 3-[4-amino-3-(cyanomethyl)phenoxy]-5-methoxybenzonitrile is COc1cc(C#N)cc(Oc2ccc(N)c(CC#N)c2)c1.
What is the InChIKey of 3-[4-amino-3-(cyanomethyl)phenoxy]-5-methoxybenzonitrile?
The InChIKey is APQGJSYSXNKUFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O2/c1-20-14-6-11(10-18)7-15(9-14)21-13-2-3-16(19)12(8-13)4-5-17/h2-3,6-9H,4,19H2,1H3.
What are the key properties of 3-[4-amino-3-(cyanomethyl)phenoxy]-5-methoxybenzonitrile?
3-[4-amino-3-(cyanomethyl)phenoxy]-5-methoxybenzonitrile has a molecular weight of 279.30 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-3-(cyanomethyl)phenoxy]-5-methoxybenzonitrile is sourced from PubChem (CID 103566390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).