3-[(3-aminophenoxy)methyl]benzonitrile

C14H12N2O — CID 16795875

IUPAC3-[(3-aminophenoxy)methyl]benzonitrile
SMILESN#Cc1cccc(COc2cccc(N)c2)c1
InChIInChI=1S/C14H12N2O/c15-9-11-3-1-4-12(7-11)10-17-14-6-2-5-13(16)8-14/h1-8H,10,16H2
InChIKeyXRNLICHNZSWAFL-UHFFFAOYSA-N
MW224.26 g/mol
LogP2.72
Rot. Bonds3

About 3-[(3-aminophenoxy)methyl]benzonitrile

3-[(3-aminophenoxy)methyl]benzonitrile (PubChem CID 16795875) has the molecular formula C14H12N2O and a molecular weight of 224.26 g/mol. Its IUPAC name is 3-[(3-aminophenoxy)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(3-aminophenoxy)methyl]benzonitrile
PubChem CID16795875
Molecular FormulaC14H12N2O
Molecular Weight224.26 g/mol
Exact Mass224.09
IUPAC Name3-[(3-aminophenoxy)methyl]benzonitrile
SMILESN#Cc1cccc(COc2cccc(N)c2)c1
InChIInChI=1S/C14H12N2O/c15-9-11-3-1-4-12(7-11)10-17-14-6-2-5-13(16)8-14/h1-8H,10,16H2
InChIKeyXRNLICHNZSWAFL-UHFFFAOYSA-N
XLogP2.72
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[3-(hydroxymethyl)phenoxy]methyl]benzonitrile
CID 28561914
3-[2-(3-aminophenoxy)ethylsulfanylmethyl]benzonitrile
CID 82182919
3-[(3-tert-butylphenoxy)methyl]benzonitrile
CID 43238316
3-[[3-[(1S)-1-aminoethyl]phenoxy]methyl]benzonitrile
CID 55190628
3-[(3-fluorophenyl)methoxy]benzonitrile
CID 27108743
4-[(3-aminophenoxy)methyl]pyridine-2-carbonitrile
CID 63888827
3-[(3-amino-4-bromophenyl)methoxy]benzonitrile
CID 115557475
3-[(3,5-difluorophenoxy)methyl]benzonitrile
CID 62784850
3-[[4-(methylamino)phenoxy]methyl]benzonitrile
CID 61026564
(3-cyanophenyl)methyl 2-(3-aminophenyl)acetate
CID 62499042
3-[[4-(1-aminopropyl)phenoxy]methyl]benzonitrile
CID 60878628
3-[(3-amino-2-methylphenoxy)methyl]benzonitrile
CID 43381829

Frequently Asked Questions

What is the IUPAC name of 3-[(3-aminophenoxy)methyl]benzonitrile?
The IUPAC name of 3-[(3-aminophenoxy)methyl]benzonitrile (CID 16795875) is 3-[(3-aminophenoxy)methyl]benzonitrile.
What is the SMILES notation for 3-[(3-aminophenoxy)methyl]benzonitrile?
The canonical SMILES for 3-[(3-aminophenoxy)methyl]benzonitrile is N#Cc1cccc(COc2cccc(N)c2)c1.
What is the InChIKey of 3-[(3-aminophenoxy)methyl]benzonitrile?
The InChIKey is XRNLICHNZSWAFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O/c15-9-11-3-1-4-12(7-11)10-17-14-6-2-5-13(16)8-14/h1-8H,10,16H2.
What are the key properties of 3-[(3-aminophenoxy)methyl]benzonitrile?
3-[(3-aminophenoxy)methyl]benzonitrile has a molecular weight of 224.26 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-aminophenoxy)methyl]benzonitrile is sourced from PubChem (CID 16795875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).