3-[2-(bromomethyl)-2-ethylbutoxy]benzonitrile

C14H18BrNO — CID 64998411

IUPAC3-[2-(bromomethyl)-2-ethylbutoxy]benzonitrile
SMILESCCC(CC)(CBr)COc1cccc(C#N)c1
InChIInChI=1S/C14H18BrNO/c1-3-14(4-2,10-15)11-17-13-7-5-6-12(8-13)9-16/h5-8H,3-4,10-11H2,1-2H3
InChIKeyYIFOURLYCRCNKM-UHFFFAOYSA-N
MW296.21 g/mol
LogP4.14
Rot. Bonds6

About 3-[2-(bromomethyl)-2-ethylbutoxy]benzonitrile

3-[2-(bromomethyl)-2-ethylbutoxy]benzonitrile (PubChem CID 64998411) has the molecular formula C14H18BrNO and a molecular weight of 296.21 g/mol. Its IUPAC name is 3-[2-(bromomethyl)-2-ethylbutoxy]benzonitrile.

Molecular Properties

Compound Name3-[2-(bromomethyl)-2-ethylbutoxy]benzonitrile
PubChem CID64998411
Molecular FormulaC14H18BrNO
Molecular Weight296.21 g/mol
Exact Mass295.06
IUPAC Name3-[2-(bromomethyl)-2-ethylbutoxy]benzonitrile
SMILESCCC(CC)(CBr)COc1cccc(C#N)c1
InChIInChI=1S/C14H18BrNO/c1-3-14(4-2,10-15)11-17-13-7-5-6-12(8-13)9-16/h5-8H,3-4,10-11H2,1-2H3
InChIKeyYIFOURLYCRCNKM-UHFFFAOYSA-N
XLogP4.14
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.21
LogP ≤ 54.14
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

1-[2-(bromomethyl)-2-ethylbutoxy]-3-ethylbenzene
CID 64998790
2-[4-[2-(bromomethyl)-2-ethylbutoxy]phenyl]acetonitrile
CID 64999046
1-[2-(bromomethyl)-2-ethylbutoxy]-4-ethoxybenzene
CID 64998942
3-(3-ethoxyphenoxy)benzonitrile
CID 66843791
3-[2-(diethylamino)ethoxy]benzonitrile
CID 22683313
3-[2-(bromomethyl)-3,3-dimethylbutoxy]benzonitrile
CID 65016149
3-(6-bromohexoxy)benzonitrile
CID 13450889
3-(3-ethylsulfonylpropoxy)benzonitrile
CID 64691604
methyl 3-(3-cyanophenoxy)-2,2-dimethylpropanoate
CID 79622779
3-[2-(4-methylphenoxy)ethoxy]benzonitrile
CID 22685151
3-[2-(4-methoxyphenoxy)ethoxy]benzonitrile
CID 22686799
4-[(3-cyanophenoxy)methyl]-3-methylbenzonitrile
CID 114481500

Frequently Asked Questions

What is the IUPAC name of 3-[2-(bromomethyl)-2-ethylbutoxy]benzonitrile?
The IUPAC name of 3-[2-(bromomethyl)-2-ethylbutoxy]benzonitrile (CID 64998411) is 3-[2-(bromomethyl)-2-ethylbutoxy]benzonitrile.
What is the SMILES notation for 3-[2-(bromomethyl)-2-ethylbutoxy]benzonitrile?
The canonical SMILES for 3-[2-(bromomethyl)-2-ethylbutoxy]benzonitrile is CCC(CC)(CBr)COc1cccc(C#N)c1.
What is the InChIKey of 3-[2-(bromomethyl)-2-ethylbutoxy]benzonitrile?
The InChIKey is YIFOURLYCRCNKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO/c1-3-14(4-2,10-15)11-17-13-7-5-6-12(8-13)9-16/h5-8H,3-4,10-11H2,1-2H3.
What are the key properties of 3-[2-(bromomethyl)-2-ethylbutoxy]benzonitrile?
3-[2-(bromomethyl)-2-ethylbutoxy]benzonitrile has a molecular weight of 296.21 g/mol, XLogP of 4.14, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(bromomethyl)-2-ethylbutoxy]benzonitrile is sourced from PubChem (CID 64998411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).