3-[2-(bromomethyl)-3,3-dimethylbutoxy]benzonitrile

C14H18BrNO — CID 65016149

IUPAC3-[2-(bromomethyl)-3,3-dimethylbutoxy]benzonitrile
SMILESCC(C)(C)C(CBr)COc1cccc(C#N)c1
InChIInChI=1S/C14H18BrNO/c1-14(2,3)12(8-15)10-17-13-6-4-5-11(7-13)9-16/h4-7,12H,8,10H2,1-3H3
InChIKeyKYSWNQKUVJFYDC-UHFFFAOYSA-N
MW296.21 g/mol
LogP3.99
Rot. Bonds4

About 3-[2-(bromomethyl)-3,3-dimethylbutoxy]benzonitrile

3-[2-(bromomethyl)-3,3-dimethylbutoxy]benzonitrile (PubChem CID 65016149) has the molecular formula C14H18BrNO and a molecular weight of 296.21 g/mol. Its IUPAC name is 3-[2-(bromomethyl)-3,3-dimethylbutoxy]benzonitrile.

Molecular Properties

Compound Name3-[2-(bromomethyl)-3,3-dimethylbutoxy]benzonitrile
PubChem CID65016149
Molecular FormulaC14H18BrNO
Molecular Weight296.21 g/mol
Exact Mass295.06
IUPAC Name3-[2-(bromomethyl)-3,3-dimethylbutoxy]benzonitrile
SMILESCC(C)(C)C(CBr)COc1cccc(C#N)c1
InChIInChI=1S/C14H18BrNO/c1-14(2,3)12(8-15)10-17-13-6-4-5-11(7-13)9-16/h4-7,12H,8,10H2,1-3H3
InChIKeyKYSWNQKUVJFYDC-UHFFFAOYSA-N
XLogP3.99
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.21
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2-hydroxypropoxy)benzonitrile
CID 54593211
ethane;3-(4-methyl-3-oxo-2-propan-2-ylpentoxy)benzonitrile
CID 178167745
3-(2-hydroxy-3-phenoxypropoxy)benzonitrile
CID 109414644
3-(3,3,3-trifluoro-2-hydroxypropoxy)benzonitrile
CID 63901285
3-(2-cyano-3,3,3-trifluoropropoxy)benzonitrile
CID 103368272
3-(2,4-dimethyl-3-oxopentoxy)benzonitrile;ethane
CID 178167710
3-[2-(bromomethyl)-2-ethylbutoxy]benzonitrile
CID 64998411
3-[3-(2,2-dimethylpropylamino)-2-hydroxypropoxy]benzonitrile
CID 61166644
3-(3-cyanophenoxy)-2-methylpropanamide
CID 43312194
1-[2-(bromomethyl)-3,3-dimethylbutoxy]-3,5-dimethylbenzene
CID 65014860
3-(6-bromohexoxy)benzonitrile
CID 13450889
1-bromo-4-[2-(bromomethyl)-3,3-dimethylbutoxy]-2-fluorobenzene
CID 65203647

Frequently Asked Questions

What is the IUPAC name of 3-[2-(bromomethyl)-3,3-dimethylbutoxy]benzonitrile?
The IUPAC name of 3-[2-(bromomethyl)-3,3-dimethylbutoxy]benzonitrile (CID 65016149) is 3-[2-(bromomethyl)-3,3-dimethylbutoxy]benzonitrile.
What is the SMILES notation for 3-[2-(bromomethyl)-3,3-dimethylbutoxy]benzonitrile?
The canonical SMILES for 3-[2-(bromomethyl)-3,3-dimethylbutoxy]benzonitrile is CC(C)(C)C(CBr)COc1cccc(C#N)c1.
What is the InChIKey of 3-[2-(bromomethyl)-3,3-dimethylbutoxy]benzonitrile?
The InChIKey is KYSWNQKUVJFYDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO/c1-14(2,3)12(8-15)10-17-13-6-4-5-11(7-13)9-16/h4-7,12H,8,10H2,1-3H3.
What are the key properties of 3-[2-(bromomethyl)-3,3-dimethylbutoxy]benzonitrile?
3-[2-(bromomethyl)-3,3-dimethylbutoxy]benzonitrile has a molecular weight of 296.21 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(bromomethyl)-3,3-dimethylbutoxy]benzonitrile is sourced from PubChem (CID 65016149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).