4-[2-(bromomethyl)-3-methylbutoxy]benzonitrile

C13H16BrNO — CID 65012167

IUPAC4-[2-(bromomethyl)-3-methylbutoxy]benzonitrile
SMILESCC(C)C(CBr)COc1ccc(C#N)cc1
InChIInChI=1S/C13H16BrNO/c1-10(2)12(7-14)9-16-13-5-3-11(8-15)4-6-13/h3-6,10,12H,7,9H2,1-2H3
InChIKeyTVSAGRHDHSGDLF-UHFFFAOYSA-N
MW282.18 g/mol
LogP3.60
Rot. Bonds5

About 4-[2-(bromomethyl)-3-methylbutoxy]benzonitrile

4-[2-(bromomethyl)-3-methylbutoxy]benzonitrile (PubChem CID 65012167) has the molecular formula C13H16BrNO and a molecular weight of 282.18 g/mol. Its IUPAC name is 4-[2-(bromomethyl)-3-methylbutoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-(bromomethyl)-3-methylbutoxy]benzonitrile
PubChem CID65012167
Molecular FormulaC13H16BrNO
Molecular Weight282.18 g/mol
Exact Mass281.04
IUPAC Name4-[2-(bromomethyl)-3-methylbutoxy]benzonitrile
SMILESCC(C)C(CBr)COc1ccc(C#N)cc1
InChIInChI=1S/C13H16BrNO/c1-10(2)12(7-14)9-16-13-5-3-11(8-15)4-6-13/h3-6,10,12H,7,9H2,1-2H3
InChIKeyTVSAGRHDHSGDLF-UHFFFAOYSA-N
XLogP3.60
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.18
LogP ≤ 53.60
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)-3-methylbutoxy]-4-ethoxybenzene
CID 65011648
2-[(4-cyanophenoxy)methyl]-3-methylbutane-1-sulfonyl chloride
CID 65013280
4-[2-(bromomethyl)butoxy]benzonitrile
CID 64994964
4-(3-bromo-2-hydroxypropoxy)benzonitrile
CID 100978622
2-[2-(bromomethyl)-3-methylbutoxy]naphthalene
CID 65012394
4-[2-[chloro(methylamino)methyl]butoxy]benzonitrile
CID 91427547
(2R)-3-(4-cyanophenoxy)-2-methylpropanamide
CID 70943065
4-[(2S)-2-hydroxy-3-[[(2R)-3-methylbutan-2-yl]amino]propoxy]benzonitrile
CID 93381110
1-bromo-4-[3-(bromomethyl)-4-methylpentoxy]benzene
CID 66043443
4-[(2S)-2-fluorohexoxy]benzonitrile
CID 139777723
4-[(2R)-2-hydroxyhexoxy]benzonitrile
CID 139777729
4-[4-(bromomethoxy)phenyl]benzonitrile
CID 174243414

Frequently Asked Questions

What is the IUPAC name of 4-[2-(bromomethyl)-3-methylbutoxy]benzonitrile?
The IUPAC name of 4-[2-(bromomethyl)-3-methylbutoxy]benzonitrile (CID 65012167) is 4-[2-(bromomethyl)-3-methylbutoxy]benzonitrile.
What is the SMILES notation for 4-[2-(bromomethyl)-3-methylbutoxy]benzonitrile?
The canonical SMILES for 4-[2-(bromomethyl)-3-methylbutoxy]benzonitrile is CC(C)C(CBr)COc1ccc(C#N)cc1.
What is the InChIKey of 4-[2-(bromomethyl)-3-methylbutoxy]benzonitrile?
The InChIKey is TVSAGRHDHSGDLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO/c1-10(2)12(7-14)9-16-13-5-3-11(8-15)4-6-13/h3-6,10,12H,7,9H2,1-2H3.
What are the key properties of 4-[2-(bromomethyl)-3-methylbutoxy]benzonitrile?
4-[2-(bromomethyl)-3-methylbutoxy]benzonitrile has a molecular weight of 282.18 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(bromomethyl)-3-methylbutoxy]benzonitrile is sourced from PubChem (CID 65012167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).