2-[3-[(2,6-dimethylphenyl)methoxy]phenyl]-2-methylpropanenitrile

C19H21NO — CID 66875329

IUPAC2-[3-[(2,6-dimethylphenyl)methoxy]phenyl]-2-methylpropanenitrile
SMILESCc1cccc(C)c1COc1cccc(C(C)(C)C#N)c1
InChIInChI=1S/C19H21NO/c1-14-7-5-8-15(2)18(14)12-21-17-10-6-9-16(11-17)19(3,4)13-20/h5-11H,12H2,1-4H3
InChIKeyLJMCAHGXGQEAMX-UHFFFAOYSA-N
MW279.38 g/mol
LogP4.68
Rot. Bonds4

About 2-[3-[(2,6-dimethylphenyl)methoxy]phenyl]-2-methylpropanenitrile

2-[3-[(2,6-dimethylphenyl)methoxy]phenyl]-2-methylpropanenitrile (PubChem CID 66875329) has the molecular formula C19H21NO and a molecular weight of 279.38 g/mol. Its IUPAC name is 2-[3-[(2,6-dimethylphenyl)methoxy]phenyl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[3-[(2,6-dimethylphenyl)methoxy]phenyl]-2-methylpropanenitrile
PubChem CID66875329
Molecular FormulaC19H21NO
Molecular Weight279.38 g/mol
Exact Mass279.16
IUPAC Name2-[3-[(2,6-dimethylphenyl)methoxy]phenyl]-2-methylpropanenitrile
SMILESCc1cccc(C)c1COc1cccc(C(C)(C)C#N)c1
InChIInChI=1S/C19H21NO/c1-14-7-5-8-15(2)18(14)12-21-17-10-6-9-16(11-17)19(3,4)13-20/h5-11H,12H2,1-4H3
InChIKeyLJMCAHGXGQEAMX-UHFFFAOYSA-N
XLogP4.68
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2,6-dimethylphenyl)methoxy]phenyl]-2-methylpropanenitrile?
The IUPAC name of 2-[3-[(2,6-dimethylphenyl)methoxy]phenyl]-2-methylpropanenitrile (CID 66875329) is 2-[3-[(2,6-dimethylphenyl)methoxy]phenyl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[3-[(2,6-dimethylphenyl)methoxy]phenyl]-2-methylpropanenitrile?
The canonical SMILES for 2-[3-[(2,6-dimethylphenyl)methoxy]phenyl]-2-methylpropanenitrile is Cc1cccc(C)c1COc1cccc(C(C)(C)C#N)c1.
What is the InChIKey of 2-[3-[(2,6-dimethylphenyl)methoxy]phenyl]-2-methylpropanenitrile?
The InChIKey is LJMCAHGXGQEAMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO/c1-14-7-5-8-15(2)18(14)12-21-17-10-6-9-16(11-17)19(3,4)13-20/h5-11H,12H2,1-4H3.
What are the key properties of 2-[3-[(2,6-dimethylphenyl)methoxy]phenyl]-2-methylpropanenitrile?
2-[3-[(2,6-dimethylphenyl)methoxy]phenyl]-2-methylpropanenitrile has a molecular weight of 279.38 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2,6-dimethylphenyl)methoxy]phenyl]-2-methylpropanenitrile is sourced from PubChem (CID 66875329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).