3-[[4-(methylamino)phenoxy]methyl]benzonitrile

C15H14N2O — CID 61026564

IUPAC3-[[4-(methylamino)phenoxy]methyl]benzonitrile
SMILESCNc1ccc(OCc2cccc(C#N)c2)cc1
InChIInChI=1S/C15H14N2O/c1-17-14-5-7-15(8-6-14)18-11-13-4-2-3-12(9-13)10-16/h2-9,17H,11H2,1H3
InChIKeyAXBDOWKESSTPJX-UHFFFAOYSA-N
MW238.29 g/mol
LogP3.18
Rot. Bonds4

About 3-[[4-(methylamino)phenoxy]methyl]benzonitrile

3-[[4-(methylamino)phenoxy]methyl]benzonitrile (PubChem CID 61026564) has the molecular formula C15H14N2O and a molecular weight of 238.29 g/mol. Its IUPAC name is 3-[[4-(methylamino)phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[4-(methylamino)phenoxy]methyl]benzonitrile
PubChem CID61026564
Molecular FormulaC15H14N2O
Molecular Weight238.29 g/mol
Exact Mass238.11
IUPAC Name3-[[4-(methylamino)phenoxy]methyl]benzonitrile
SMILESCNc1ccc(OCc2cccc(C#N)c2)cc1
InChIInChI=1S/C15H14N2O/c1-17-14-5-7-15(8-6-14)18-11-13-4-2-3-12(9-13)10-16/h2-9,17H,11H2,1H3
InChIKeyAXBDOWKESSTPJX-UHFFFAOYSA-N
XLogP3.18
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-[(3-methoxyphenyl)methoxy]-N-methylaniline
CID 39205064
3-[[4-[(propan-2-ylamino)methyl]phenoxy]methyl]benzonitrile
CID 60878569
6-[4-[(3-cyanophenyl)methoxy]anilino]pyridine-2-carbonitrile
CID 133392430
N-methyl-4-phenylmethoxyaniline;hydrochloride
CID 75481675
3-[(3,5-difluorophenoxy)methyl]benzonitrile
CID 62784850
3-[(3-tert-butylphenoxy)methyl]benzonitrile
CID 43238316
3-[[4-(1-aminopropyl)phenoxy]methyl]benzonitrile
CID 60878628
3-[(3-aminophenoxy)methyl]benzonitrile
CID 16795875
3-[[3-(hydroxymethyl)phenoxy]methyl]benzonitrile
CID 28561914
3-[[4-(3-chloroprop-1-ynyl)phenoxy]methyl]benzonitrile
CID 60802181
3-[[3-(methylamino)-2,3-dihydro-1-benzofuran-6-yl]oxymethyl]benzonitrile
CID 63096560
3-[[5-methoxy-2-(methylaminomethyl)phenoxy]methyl]benzonitrile
CID 61267232

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(methylamino)phenoxy]methyl]benzonitrile?
The IUPAC name of 3-[[4-(methylamino)phenoxy]methyl]benzonitrile (CID 61026564) is 3-[[4-(methylamino)phenoxy]methyl]benzonitrile.
What is the SMILES notation for 3-[[4-(methylamino)phenoxy]methyl]benzonitrile?
The canonical SMILES for 3-[[4-(methylamino)phenoxy]methyl]benzonitrile is CNc1ccc(OCc2cccc(C#N)c2)cc1.
What is the InChIKey of 3-[[4-(methylamino)phenoxy]methyl]benzonitrile?
The InChIKey is AXBDOWKESSTPJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O/c1-17-14-5-7-15(8-6-14)18-11-13-4-2-3-12(9-13)10-16/h2-9,17H,11H2,1H3.
What are the key properties of 3-[[4-(methylamino)phenoxy]methyl]benzonitrile?
3-[[4-(methylamino)phenoxy]methyl]benzonitrile has a molecular weight of 238.29 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(methylamino)phenoxy]methyl]benzonitrile is sourced from PubChem (CID 61026564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).