4-(3,3-dimethylbutoxymethyl)benzonitrile

C14H19NO — CID 66232713

IUPAC4-(3,3-dimethylbutoxymethyl)benzonitrile
SMILESCC(C)(C)CCOCc1ccc(C#N)cc1
InChIInChI=1S/C14H19NO/c1-14(2,3)8-9-16-11-13-6-4-12(10-15)5-7-13/h4-7H,8-9,11H2,1-3H3
InChIKeyUOXWXOMIGQZAKX-UHFFFAOYSA-N
MW217.31 g/mol
LogP3.51
Rot. Bonds4

About 4-(3,3-dimethylbutoxymethyl)benzonitrile

4-(3,3-dimethylbutoxymethyl)benzonitrile (PubChem CID 66232713) has the molecular formula C14H19NO and a molecular weight of 217.31 g/mol. Its IUPAC name is 4-(3,3-dimethylbutoxymethyl)benzonitrile.

Molecular Properties

Compound Name4-(3,3-dimethylbutoxymethyl)benzonitrile
PubChem CID66232713
Molecular FormulaC14H19NO
Molecular Weight217.31 g/mol
Exact Mass217.15
IUPAC Name4-(3,3-dimethylbutoxymethyl)benzonitrile
SMILESCC(C)(C)CCOCc1ccc(C#N)cc1
InChIInChI=1S/C14H19NO/c1-14(2,3)8-9-16-11-13-6-4-12(10-15)5-7-13/h4-7H,8-9,11H2,1-3H3
InChIKeyUOXWXOMIGQZAKX-UHFFFAOYSA-N
XLogP3.51
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 ≤ 53.51
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

1-bromo-4-(3,3-dimethylbutoxymethyl)benzene
CID 66225376
4-[2-(2-methoxyethoxy)ethoxymethyl]benzonitrile
CID 104561665
4-[3-(3,3-dimethylbutoxy)propoxy]benzonitrile
CID 66233382
4-(pentoxymethyl)benzonitrile
CID 43275136
3-chloro-4-(3,3-dimethylbutoxymethyl)benzonitrile
CID 102665948
4-(2-propan-2-yloxyethoxymethyl)benzonitrile
CID 24700236
4-[2-(3-methoxypropoxy)ethoxymethyl]benzonitrile
CID 103177611
4-(3,3-dimethylbutoxymethyl)benzoic acid
CID 66232430
4-(2-phenylethoxymethyl)benzonitrile
CID 43128153
4-[2-[2-[[4-(methyldiazenyl)phenyl]methoxy]ethoxy]ethoxymethyl]benzonitrile
CID 123404550
ethane;4-(2-oxopropoxymethyl)benzonitrile
CID 142506335
4-[(4-cyanophenoxy)methyl]benzonitrile
CID 7894350

Frequently Asked Questions

What is the IUPAC name of 4-(3,3-dimethylbutoxymethyl)benzonitrile?
The IUPAC name of 4-(3,3-dimethylbutoxymethyl)benzonitrile (CID 66232713) is 4-(3,3-dimethylbutoxymethyl)benzonitrile.
What is the SMILES notation for 4-(3,3-dimethylbutoxymethyl)benzonitrile?
The canonical SMILES for 4-(3,3-dimethylbutoxymethyl)benzonitrile is CC(C)(C)CCOCc1ccc(C#N)cc1.
What is the InChIKey of 4-(3,3-dimethylbutoxymethyl)benzonitrile?
The InChIKey is UOXWXOMIGQZAKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO/c1-14(2,3)8-9-16-11-13-6-4-12(10-15)5-7-13/h4-7H,8-9,11H2,1-3H3.
What are the key properties of 4-(3,3-dimethylbutoxymethyl)benzonitrile?
4-(3,3-dimethylbutoxymethyl)benzonitrile has a molecular weight of 217.31 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-dimethylbutoxymethyl)benzonitrile is sourced from PubChem (CID 66232713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).