4-(2-methylpropoxy)-3-propan-2-ylbenzonitrile

C14H19NO — CID 82263972

IUPAC4-(2-methylpropoxy)-3-propan-2-ylbenzonitrile
SMILESCC(C)COc1ccc(C#N)cc1C(C)C
InChIInChI=1S/C14H19NO/c1-10(2)9-16-14-6-5-12(8-15)7-13(14)11(3)4/h5-7,10-11H,9H2,1-4H3
InChIKeyBVXTZUKCCPQJJE-UHFFFAOYSA-N
MW217.31 g/mol
LogP3.72
Rot. Bonds4

About 4-(2-methylpropoxy)-3-propan-2-ylbenzonitrile

4-(2-methylpropoxy)-3-propan-2-ylbenzonitrile (PubChem CID 82263972) has the molecular formula C14H19NO and a molecular weight of 217.31 g/mol. Its IUPAC name is 4-(2-methylpropoxy)-3-propan-2-ylbenzonitrile.

Molecular Properties

Compound Name4-(2-methylpropoxy)-3-propan-2-ylbenzonitrile
PubChem CID82263972
Molecular FormulaC14H19NO
Molecular Weight217.31 g/mol
Exact Mass217.15
IUPAC Name4-(2-methylpropoxy)-3-propan-2-ylbenzonitrile
SMILESCC(C)COc1ccc(C#N)cc1C(C)C
InChIInChI=1S/C14H19NO/c1-10(2)9-16-14-6-5-12(8-15)7-13(14)11(3)4/h5-7,10-11H,9H2,1-4H3
InChIKeyBVXTZUKCCPQJJE-UHFFFAOYSA-N
XLogP3.72
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-cyano-2-propan-2-ylphenoxy)acetic acid
CID 126600902
3-tert-butyl-4-(2-methylpropoxy)benzonitrile
CID 82263936
3-formyl-4-(2-methylpropoxy)benzonitrile
CID 66553606
4-[4-(2-methylpropoxy)-3-propan-2-ylphenyl]pentanenitrile
CID 83934695
6-(2-methylpropoxy)naphthalene-2-carbonitrile
CID 121256525
1-(2-methylpropoxy)-2-propan-2-ylbenzene
CID 58901647
3-fluoro-4-(2-methylbutoxy)benzonitrile
CID 103792131
3-(2-chloro-4-cyanophenoxy)-2-methylpropanoic acid
CID 43538064
4-(3-bromo-2-methylpropoxy)-3-fluorobenzonitrile
CID 107670360
4-[4-(2-methylpropoxy)-3-propan-2-ylphenyl]butan-1-amine
CID 83934697
CID 59749252
CID 59749252
2-[2-[4-(2-methylpropoxy)-3-propan-2-ylphenyl]ethyl]propane-1,3-diol
CID 83934685

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpropoxy)-3-propan-2-ylbenzonitrile?
The IUPAC name of 4-(2-methylpropoxy)-3-propan-2-ylbenzonitrile (CID 82263972) is 4-(2-methylpropoxy)-3-propan-2-ylbenzonitrile.
What is the SMILES notation for 4-(2-methylpropoxy)-3-propan-2-ylbenzonitrile?
The canonical SMILES for 4-(2-methylpropoxy)-3-propan-2-ylbenzonitrile is CC(C)COc1ccc(C#N)cc1C(C)C.
What is the InChIKey of 4-(2-methylpropoxy)-3-propan-2-ylbenzonitrile?
The InChIKey is BVXTZUKCCPQJJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO/c1-10(2)9-16-14-6-5-12(8-15)7-13(14)11(3)4/h5-7,10-11H,9H2,1-4H3.
What are the key properties of 4-(2-methylpropoxy)-3-propan-2-ylbenzonitrile?
4-(2-methylpropoxy)-3-propan-2-ylbenzonitrile has a molecular weight of 217.31 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropoxy)-3-propan-2-ylbenzonitrile is sourced from PubChem (CID 82263972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).