3-[(3-methanimidoyl-4-propan-2-ylphenoxy)methyl]benzonitrile

C18H18N2O — CID 126576453

IUPAC3-[(3-methanimidoyl-4-propan-2-ylphenoxy)methyl]benzonitrile
SMILES[H]/N=C/c1cc(OCc2cccc(C#N)c2)ccc1C(C)C
InChIInChI=1S/C18H18N2O/c1-13(2)18-7-6-17(9-16(18)11-20)21-12-15-5-3-4-14(8-15)10-19/h3-9,11,13,20H,12H2,1-2H3/b20-11+
InChIKeyKEPVDXHFSLHFMW-RGVLZGJSSA-N
MW278.36 g/mol
LogP4.26
Rot. Bonds5

About 3-[(3-methanimidoyl-4-propan-2-ylphenoxy)methyl]benzonitrile

3-[(3-methanimidoyl-4-propan-2-ylphenoxy)methyl]benzonitrile (PubChem CID 126576453) has the molecular formula C18H18N2O and a molecular weight of 278.36 g/mol. Its IUPAC name is 3-[(3-methanimidoyl-4-propan-2-ylphenoxy)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(3-methanimidoyl-4-propan-2-ylphenoxy)methyl]benzonitrile
PubChem CID126576453
Molecular FormulaC18H18N2O
Molecular Weight278.36 g/mol
Exact Mass278.14
IUPAC Name3-[(3-methanimidoyl-4-propan-2-ylphenoxy)methyl]benzonitrile
SMILES[H]/N=C/c1cc(OCc2cccc(C#N)c2)ccc1C(C)C
InChIInChI=1S/C18H18N2O/c1-13(2)18-7-6-17(9-16(18)11-20)21-12-15-5-3-4-14(8-15)10-19/h3-9,11,13,20H,12H2,1-2H3/b20-11+
InChIKeyKEPVDXHFSLHFMW-RGVLZGJSSA-N
XLogP4.26
TPSA56.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[[3-[(1S)-1-aminoethyl]phenoxy]methyl]benzonitrile
CID 55190628
3-[[2-[(1R)-1-aminoethyl]-5-methoxyphenoxy]methyl]benzonitrile
CID 82000539
3-[[4-[(propan-2-ylamino)methyl]phenoxy]methyl]benzonitrile
CID 60878569
3-[[4-(methylamino)phenoxy]methyl]benzonitrile
CID 61026564
3-[(2-formyl-4-methoxyphenoxy)methyl]benzonitrile
CID 43213407
3-[(3,5-difluorophenoxy)methyl]benzonitrile
CID 62784850
3-[(3-tert-butylphenoxy)methyl]benzonitrile
CID 43238316
3-[(3,5-ditert-butyl-4-hydroxyphenoxy)methyl]benzonitrile
CID 15027732
3-[[4-(1-aminopropyl)phenoxy]methyl]benzonitrile
CID 60878628
3-[(3-aminophenoxy)methyl]benzonitrile
CID 16795875
3-[[3-(hydroxymethyl)phenoxy]methyl]benzonitrile
CID 28561914
4-[(3-methyl-4-propan-2-ylphenoxy)methyl]benzonitrile
CID 22688342

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methanimidoyl-4-propan-2-ylphenoxy)methyl]benzonitrile?
The IUPAC name of 3-[(3-methanimidoyl-4-propan-2-ylphenoxy)methyl]benzonitrile (CID 126576453) is 3-[(3-methanimidoyl-4-propan-2-ylphenoxy)methyl]benzonitrile.
What is the SMILES notation for 3-[(3-methanimidoyl-4-propan-2-ylphenoxy)methyl]benzonitrile?
The canonical SMILES for 3-[(3-methanimidoyl-4-propan-2-ylphenoxy)methyl]benzonitrile is [H]/N=C/c1cc(OCc2cccc(C#N)c2)ccc1C(C)C.
What is the InChIKey of 3-[(3-methanimidoyl-4-propan-2-ylphenoxy)methyl]benzonitrile?
The InChIKey is KEPVDXHFSLHFMW-RGVLZGJSSA-N. The full InChI is InChI=1S/C18H18N2O/c1-13(2)18-7-6-17(9-16(18)11-20)21-12-15-5-3-4-14(8-15)10-19/h3-9,11,13,20H,12H2,1-2H3/b20-11+.
What are the key properties of 3-[(3-methanimidoyl-4-propan-2-ylphenoxy)methyl]benzonitrile?
3-[(3-methanimidoyl-4-propan-2-ylphenoxy)methyl]benzonitrile has a molecular weight of 278.36 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methanimidoyl-4-propan-2-ylphenoxy)methyl]benzonitrile is sourced from PubChem (CID 126576453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).