3-[4-amino-3-(cyanomethyl)phenoxy]benzonitrile

C15H11N3O — CID 102624859

IUPAC3-[4-amino-3-(cyanomethyl)phenoxy]benzonitrile
SMILESN#CCc1cc(Oc2cccc(C#N)c2)ccc1N
InChIInChI=1S/C15H11N3O/c16-7-6-12-9-14(4-5-15(12)18)19-13-3-1-2-11(8-13)10-17/h1-5,8-9H,6,18H2
InChIKeyLRHPTOZMVQZIAD-UHFFFAOYSA-N
MW249.27 g/mol
LogP3.00
Rot. Bonds3

About 3-[4-amino-3-(cyanomethyl)phenoxy]benzonitrile

3-[4-amino-3-(cyanomethyl)phenoxy]benzonitrile (PubChem CID 102624859) has the molecular formula C15H11N3O and a molecular weight of 249.27 g/mol. Its IUPAC name is 3-[4-amino-3-(cyanomethyl)phenoxy]benzonitrile.

Molecular Properties

Compound Name3-[4-amino-3-(cyanomethyl)phenoxy]benzonitrile
PubChem CID102624859
Molecular FormulaC15H11N3O
Molecular Weight249.27 g/mol
Exact Mass249.09
IUPAC Name3-[4-amino-3-(cyanomethyl)phenoxy]benzonitrile
SMILESN#CCc1cc(Oc2cccc(C#N)c2)ccc1N
InChIInChI=1S/C15H11N3O/c16-7-6-12-9-14(4-5-15(12)18)19-13-3-1-2-11(8-13)10-17/h1-5,8-9H,6,18H2
InChIKeyLRHPTOZMVQZIAD-UHFFFAOYSA-N
XLogP3.00
TPSA82.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 53.00
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

3-[4-amino-3-(cyanomethyl)phenoxy]-5-methoxybenzonitrile
CID 103566390
2-[2-amino-5-(3-tert-butylphenoxy)phenyl]acetonitrile
CID 102624898
2-[2-amino-5-(3-ethoxyphenoxy)phenyl]acetonitrile
CID 102624933
2-[2-amino-5-(4-chlorophenoxy)phenyl]acetonitrile
CID 102624819
2-[2-amino-5-(3,5-dimethylphenoxy)phenyl]acetonitrile
CID 102624822
2-[2-amino-5-(2-methylphenoxy)phenyl]acetonitrile
CID 102624823
2-[2-amino-5-(2-bromo-4-methoxyphenoxy)phenyl]acetonitrile
CID 102624994
3-(3-ethoxyphenoxy)benzonitrile
CID 66843791
3-(3-ethylphenoxy)benzonitrile
CID 66843456
3-(2-amino-3-bromophenoxy)benzonitrile
CID 170702744
3-(1,3-benzodioxol-5-yloxy)benzonitrile
CID 66843549
2-[2-amino-5-(2-methoxy-4-methylphenoxy)phenyl]acetonitrile
CID 102624837

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-3-(cyanomethyl)phenoxy]benzonitrile?
The IUPAC name of 3-[4-amino-3-(cyanomethyl)phenoxy]benzonitrile (CID 102624859) is 3-[4-amino-3-(cyanomethyl)phenoxy]benzonitrile.
What is the SMILES notation for 3-[4-amino-3-(cyanomethyl)phenoxy]benzonitrile?
The canonical SMILES for 3-[4-amino-3-(cyanomethyl)phenoxy]benzonitrile is N#CCc1cc(Oc2cccc(C#N)c2)ccc1N.
What is the InChIKey of 3-[4-amino-3-(cyanomethyl)phenoxy]benzonitrile?
The InChIKey is LRHPTOZMVQZIAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O/c16-7-6-12-9-14(4-5-15(12)18)19-13-3-1-2-11(8-13)10-17/h1-5,8-9H,6,18H2.
What are the key properties of 3-[4-amino-3-(cyanomethyl)phenoxy]benzonitrile?
3-[4-amino-3-(cyanomethyl)phenoxy]benzonitrile has a molecular weight of 249.27 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-3-(cyanomethyl)phenoxy]benzonitrile is sourced from PubChem (CID 102624859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).