2-[2-[(2,3-dimethylphenoxy)methyl]phenyl]acetonitrile

C17H17NO — CID 22356632

IUPAC2-[2-[(2,3-dimethylphenoxy)methyl]phenyl]acetonitrile
SMILESCc1cccc(OCc2ccccc2CC#N)c1C
InChIInChI=1S/C17H17NO/c1-13-6-5-9-17(14(13)2)19-12-16-8-4-3-7-15(16)10-11-18/h3-9H,10,12H2,1-2H3
InChIKeyNKEJPZUWTJGSDV-UHFFFAOYSA-N
MW251.33 g/mol
LogP3.95
Rot. Bonds4

About 2-[2-[(2,3-dimethylphenoxy)methyl]phenyl]acetonitrile

2-[2-[(2,3-dimethylphenoxy)methyl]phenyl]acetonitrile (PubChem CID 22356632) has the molecular formula C17H17NO and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-[2-[(2,3-dimethylphenoxy)methyl]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[2-[(2,3-dimethylphenoxy)methyl]phenyl]acetonitrile
PubChem CID22356632
Molecular FormulaC17H17NO
Molecular Weight251.33 g/mol
Exact Mass251.13
IUPAC Name2-[2-[(2,3-dimethylphenoxy)methyl]phenyl]acetonitrile
SMILESCc1cccc(OCc2ccccc2CC#N)c1C
InChIInChI=1S/C17H17NO/c1-13-6-5-9-17(14(13)2)19-12-16-8-4-3-7-15(16)10-11-18/h3-9H,10,12H2,1-2H3
InChIKeyNKEJPZUWTJGSDV-UHFFFAOYSA-N
XLogP3.95
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-[(2,3-dimethylphenoxy)methyl]phenyl]ethanamine
CID 115464752
1,2-dichloro-3-[(2,3-dimethylphenoxy)methyl]benzene
CID 107310416
3-chloro-4-[(2,3-dimethylphenoxy)methyl]benzonitrile
CID 102665776
2-[2-methoxy-3-(2-methylphenoxy)phenyl]acetonitrile
CID 20513415
2-[2-[(4-butoxyphenoxy)methyl]phenyl]acetonitrile
CID 19050198
3-[(2,3-dimethylphenoxy)methyl]-N-methylpyridin-2-amine
CID 62464069
1-methyl-2-[[2-(phenoxymethyl)phenyl]methoxy]benzene
CID 151703929
3-(2,3-dimethylphenoxy)-2-methylpropanenitrile
CID 43367428
2-[2-(cyanomethoxy)phenyl]acetonitrile
CID 55267337
2-[[2-[2-(2-methylphenyl)ethynyl]phenyl]methoxy]benzonitrile
CID 122386147
2-[2-(2,3-dimethylphenoxy)ethyl]aniline
CID 55079573
[2-[(2,3-dimethylphenoxy)methyl]phenyl] 2-methoxyiminopropanoate
CID 54072573

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2,3-dimethylphenoxy)methyl]phenyl]acetonitrile?
The IUPAC name of 2-[2-[(2,3-dimethylphenoxy)methyl]phenyl]acetonitrile (CID 22356632) is 2-[2-[(2,3-dimethylphenoxy)methyl]phenyl]acetonitrile.
What is the SMILES notation for 2-[2-[(2,3-dimethylphenoxy)methyl]phenyl]acetonitrile?
The canonical SMILES for 2-[2-[(2,3-dimethylphenoxy)methyl]phenyl]acetonitrile is Cc1cccc(OCc2ccccc2CC#N)c1C.
What is the InChIKey of 2-[2-[(2,3-dimethylphenoxy)methyl]phenyl]acetonitrile?
The InChIKey is NKEJPZUWTJGSDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO/c1-13-6-5-9-17(14(13)2)19-12-16-8-4-3-7-15(16)10-11-18/h3-9H,10,12H2,1-2H3.
What are the key properties of 2-[2-[(2,3-dimethylphenoxy)methyl]phenyl]acetonitrile?
2-[2-[(2,3-dimethylphenoxy)methyl]phenyl]acetonitrile has a molecular weight of 251.33 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2,3-dimethylphenoxy)methyl]phenyl]acetonitrile is sourced from PubChem (CID 22356632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).