4-methyl-2-(2-methylpropoxy)benzonitrile

C12H15NO — CID 62302468

IUPAC4-methyl-2-(2-methylpropoxy)benzonitrile
SMILESCc1ccc(C#N)c(OCC(C)C)c1
InChIInChI=1S/C12H15NO/c1-9(2)8-14-12-6-10(3)4-5-11(12)7-13/h4-6,9H,8H2,1-3H3
InChIKeyCYPTXZLKQMXSJW-UHFFFAOYSA-N
MW189.26 g/mol
LogP2.90
Rot. Bonds3

About 4-methyl-2-(2-methylpropoxy)benzonitrile

4-methyl-2-(2-methylpropoxy)benzonitrile (PubChem CID 62302468) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is 4-methyl-2-(2-methylpropoxy)benzonitrile.

Molecular Properties

Compound Name4-methyl-2-(2-methylpropoxy)benzonitrile
PubChem CID62302468
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name4-methyl-2-(2-methylpropoxy)benzonitrile
SMILESCc1ccc(C#N)c(OCC(C)C)c1
InChIInChI=1S/C12H15NO/c1-9(2)8-14-12-6-10(3)4-5-11(12)7-13/h4-6,9H,8H2,1-3H3
InChIKeyCYPTXZLKQMXSJW-UHFFFAOYSA-N
XLogP2.90
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 90335721
CID 90335721
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CID 106447586
3-[5-methyl-2-(2-methylpropoxy)phenyl]prop-2-yn-1-amine
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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(2-methylpropoxy)benzonitrile?
The IUPAC name of 4-methyl-2-(2-methylpropoxy)benzonitrile (CID 62302468) is 4-methyl-2-(2-methylpropoxy)benzonitrile.
What is the SMILES notation for 4-methyl-2-(2-methylpropoxy)benzonitrile?
The canonical SMILES for 4-methyl-2-(2-methylpropoxy)benzonitrile is Cc1ccc(C#N)c(OCC(C)C)c1.
What is the InChIKey of 4-methyl-2-(2-methylpropoxy)benzonitrile?
The InChIKey is CYPTXZLKQMXSJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO/c1-9(2)8-14-12-6-10(3)4-5-11(12)7-13/h4-6,9H,8H2,1-3H3.
What are the key properties of 4-methyl-2-(2-methylpropoxy)benzonitrile?
4-methyl-2-(2-methylpropoxy)benzonitrile has a molecular weight of 189.26 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(2-methylpropoxy)benzonitrile is sourced from PubChem (CID 62302468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).