3,5-dimethyl-4-(2-methylpropoxy)benzonitrile

C13H17NO — CID 65454303

IUPAC3,5-dimethyl-4-(2-methylpropoxy)benzonitrile
SMILESCc1cc(C#N)cc(C)c1OCC(C)C
InChIInChI=1S/C13H17NO/c1-9(2)8-15-13-10(3)5-12(7-14)6-11(13)4/h5-6,9H,8H2,1-4H3
InChIKeyRITPURJAGPJEEU-UHFFFAOYSA-N
MW203.28 g/mol
LogP3.21
Rot. Bonds3

About 3,5-dimethyl-4-(2-methylpropoxy)benzonitrile

3,5-dimethyl-4-(2-methylpropoxy)benzonitrile (PubChem CID 65454303) has the molecular formula C13H17NO and a molecular weight of 203.28 g/mol. Its IUPAC name is 3,5-dimethyl-4-(2-methylpropoxy)benzonitrile.

Molecular Properties

Compound Name3,5-dimethyl-4-(2-methylpropoxy)benzonitrile
PubChem CID65454303
Molecular FormulaC13H17NO
Molecular Weight203.28 g/mol
Exact Mass203.13
IUPAC Name3,5-dimethyl-4-(2-methylpropoxy)benzonitrile
SMILESCc1cc(C#N)cc(C)c1OCC(C)C
InChIInChI=1S/C13H17NO/c1-9(2)8-15-13-10(3)5-12(7-14)6-11(13)4/h5-6,9H,8H2,1-4H3
InChIKeyRITPURJAGPJEEU-UHFFFAOYSA-N
XLogP3.21
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.28
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-Benzyloxybenzonitrile
CID 561371
4-Methoxybenzonitrile
CID 70129
4'-(Pentyloxy)(1,1'-biphenyl)-4-carbonitrile
CID 104171
(1,1'-Biphenyl)-4-carbonitrile, 4'-(heptyloxy)-
CID 104172
(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
(2-Methoxybenzylidene)malononitrile
CID 17813
2H-1-Benzopyran-3-carbonitrile
CID 42438
[1,1'-Biphenyl]-4-carbonitrile, 4'-ethoxy-
CID 93893
Benzenepropanenitrile, 4-methoxy-
CID 519953
2-Ethoxybenzonitrile
CID 576922

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-(2-methylpropoxy)benzonitrile?
The IUPAC name of 3,5-dimethyl-4-(2-methylpropoxy)benzonitrile (CID 65454303) is 3,5-dimethyl-4-(2-methylpropoxy)benzonitrile.
What is the SMILES notation for 3,5-dimethyl-4-(2-methylpropoxy)benzonitrile?
The canonical SMILES for 3,5-dimethyl-4-(2-methylpropoxy)benzonitrile is Cc1cc(C#N)cc(C)c1OCC(C)C.
What is the InChIKey of 3,5-dimethyl-4-(2-methylpropoxy)benzonitrile?
The InChIKey is RITPURJAGPJEEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO/c1-9(2)8-15-13-10(3)5-12(7-14)6-11(13)4/h5-6,9H,8H2,1-4H3.
What are the key properties of 3,5-dimethyl-4-(2-methylpropoxy)benzonitrile?
3,5-dimethyl-4-(2-methylpropoxy)benzonitrile has a molecular weight of 203.28 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-(2-methylpropoxy)benzonitrile is sourced from PubChem (CID 65454303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).