5-(2,3-dimethylphenoxy)-2-methyl-2-phenylpentanenitrile

C20H23NO — CID 82137408

IUPAC5-(2,3-dimethylphenoxy)-2-methyl-2-phenylpentanenitrile
SMILESCc1cccc(OCCCC(C)(C#N)c2ccccc2)c1C
InChIInChI=1S/C20H23NO/c1-16-9-7-12-19(17(16)2)22-14-8-13-20(3,15-21)18-10-5-4-6-11-18/h4-7,9-12H,8,13-14H2,1-3H3
InChIKeyIQPFGFHTSHJBDD-UHFFFAOYSA-N
MW293.41 g/mol
LogP4.94
Rot. Bonds6

About 5-(2,3-dimethylphenoxy)-2-methyl-2-phenylpentanenitrile

5-(2,3-dimethylphenoxy)-2-methyl-2-phenylpentanenitrile (PubChem CID 82137408) has the molecular formula C20H23NO and a molecular weight of 293.41 g/mol. Its IUPAC name is 5-(2,3-dimethylphenoxy)-2-methyl-2-phenylpentanenitrile.

Molecular Properties

Compound Name5-(2,3-dimethylphenoxy)-2-methyl-2-phenylpentanenitrile
PubChem CID82137408
Molecular FormulaC20H23NO
Molecular Weight293.41 g/mol
Exact Mass293.18
IUPAC Name5-(2,3-dimethylphenoxy)-2-methyl-2-phenylpentanenitrile
SMILESCc1cccc(OCCCC(C)(C#N)c2ccccc2)c1C
InChIInChI=1S/C20H23NO/c1-16-9-7-12-19(17(16)2)22-14-8-13-20(3,15-21)18-10-5-4-6-11-18/h4-7,9-12H,8,13-14H2,1-3H3
InChIKeyIQPFGFHTSHJBDD-UHFFFAOYSA-N
XLogP4.94
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Doxepin
CID 3158
Sinequan
CID 667477
Doxepin Hydrochloride
CID 6419921
(Z)-Doxepin
CID 667468
4'-(Pentyloxy)(1,1'-biphenyl)-4-carbonitrile
CID 104171
(1,1'-Biphenyl)-4-carbonitrile, 4'-(heptyloxy)-
CID 104172
(1,1'-Biphenyl)-4-carbonitrile, 4'-propoxy-
CID 104291
(1,1'-Biphenyl)-4-carbonitrile, 4'-butoxy-
CID 104292
[1,1'-Biphenyl]-4-carbonitrile, 4'-(octyloxy)-
CID 104173
(1,1'-Biphenyl)-4-carbonitrile, 4'-(hexyloxy)-
CID 162465
4-Phenoxyphthalonitrile
CID 371800
1-Propanamine, 3-(dibenz[b,e]oxepin-11(6H)-ylidene)-N,N-dimethyl-, hydrochloride (1:1)
CID 14675

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dimethylphenoxy)-2-methyl-2-phenylpentanenitrile?
The IUPAC name of 5-(2,3-dimethylphenoxy)-2-methyl-2-phenylpentanenitrile (CID 82137408) is 5-(2,3-dimethylphenoxy)-2-methyl-2-phenylpentanenitrile.
What is the SMILES notation for 5-(2,3-dimethylphenoxy)-2-methyl-2-phenylpentanenitrile?
The canonical SMILES for 5-(2,3-dimethylphenoxy)-2-methyl-2-phenylpentanenitrile is Cc1cccc(OCCCC(C)(C#N)c2ccccc2)c1C.
What is the InChIKey of 5-(2,3-dimethylphenoxy)-2-methyl-2-phenylpentanenitrile?
The InChIKey is IQPFGFHTSHJBDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO/c1-16-9-7-12-19(17(16)2)22-14-8-13-20(3,15-21)18-10-5-4-6-11-18/h4-7,9-12H,8,13-14H2,1-3H3.
What are the key properties of 5-(2,3-dimethylphenoxy)-2-methyl-2-phenylpentanenitrile?
5-(2,3-dimethylphenoxy)-2-methyl-2-phenylpentanenitrile has a molecular weight of 293.41 g/mol, XLogP of 4.94, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dimethylphenoxy)-2-methyl-2-phenylpentanenitrile is sourced from PubChem (CID 82137408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).