2-[4-[2-(bromomethyl)-2-ethylbutoxy]phenyl]acetonitrile

C15H20BrNO — CID 64999046

IUPAC2-[4-[2-(bromomethyl)-2-ethylbutoxy]phenyl]acetonitrile
SMILESCCC(CC)(CBr)COc1ccc(CC#N)cc1
InChIInChI=1S/C15H20BrNO/c1-3-15(4-2,11-16)12-18-14-7-5-13(6-8-14)9-10-17/h5-8H,3-4,9,11-12H2,1-2H3
InChIKeyXXUXTMHVSRDYFG-UHFFFAOYSA-N
MW310.24 g/mol
LogP4.33
Rot. Bonds7

About 2-[4-[2-(bromomethyl)-2-ethylbutoxy]phenyl]acetonitrile

2-[4-[2-(bromomethyl)-2-ethylbutoxy]phenyl]acetonitrile (PubChem CID 64999046) has the molecular formula C15H20BrNO and a molecular weight of 310.24 g/mol. Its IUPAC name is 2-[4-[2-(bromomethyl)-2-ethylbutoxy]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[2-(bromomethyl)-2-ethylbutoxy]phenyl]acetonitrile
PubChem CID64999046
Molecular FormulaC15H20BrNO
Molecular Weight310.24 g/mol
Exact Mass309.07
IUPAC Name2-[4-[2-(bromomethyl)-2-ethylbutoxy]phenyl]acetonitrile
SMILESCCC(CC)(CBr)COc1ccc(CC#N)cc1
InChIInChI=1S/C15H20BrNO/c1-3-15(4-2,11-16)12-18-14-7-5-13(6-8-14)9-10-17/h5-8H,3-4,9,11-12H2,1-2H3
InChIKeyXXUXTMHVSRDYFG-UHFFFAOYSA-N
XLogP4.33
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.24
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[4-[2-(bromomethyl)-2-ethylbutoxy]phenyl]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(bromomethyl)-2-ethylbutoxy]-4-ethoxybenzene
CID 64998942
1-bromo-4-[2-(bromomethyl)-2-ethylbutoxy]benzene
CID 64998409
1-[4-[2-(bromomethyl)-2-ethylbutoxy]phenyl]propan-2-one
CID 113322922
2-[4-(2,2,2-trifluoroethoxy)phenyl]acetonitrile
CID 14579126
3-[2-(bromomethyl)-2-ethylbutoxy]benzonitrile
CID 64998411
4-[2-(bromomethyl)-2-ethylbutoxy]benzamide
CID 64998999
2-[4-[2-(4-bromophenoxy)ethoxy]phenyl]acetonitrile
CID 43243666
ethane;2-(4-ethylphenyl)acetonitrile
CID 143828452
2-[4-(2-hydroxybutoxy)phenyl]acetonitrile
CID 60884579
4-[4-(cyanomethyl)phenoxy]-2,2-dimethylbutanenitrile
CID 65253649
1-[2-(bromomethyl)-2-propylpentoxy]-4-(2-methoxyethyl)benzene
CID 65006234
2-[4-[(2-aminophenyl)methoxy]phenyl]acetonitrile
CID 18069564

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(bromomethyl)-2-ethylbutoxy]phenyl]acetonitrile?
The IUPAC name of 2-[4-[2-(bromomethyl)-2-ethylbutoxy]phenyl]acetonitrile (CID 64999046) is 2-[4-[2-(bromomethyl)-2-ethylbutoxy]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[2-(bromomethyl)-2-ethylbutoxy]phenyl]acetonitrile?
The canonical SMILES for 2-[4-[2-(bromomethyl)-2-ethylbutoxy]phenyl]acetonitrile is CCC(CC)(CBr)COc1ccc(CC#N)cc1.
What is the InChIKey of 2-[4-[2-(bromomethyl)-2-ethylbutoxy]phenyl]acetonitrile?
The InChIKey is XXUXTMHVSRDYFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO/c1-3-15(4-2,11-16)12-18-14-7-5-13(6-8-14)9-10-17/h5-8H,3-4,9,11-12H2,1-2H3.
What are the key properties of 2-[4-[2-(bromomethyl)-2-ethylbutoxy]phenyl]acetonitrile?
2-[4-[2-(bromomethyl)-2-ethylbutoxy]phenyl]acetonitrile has a molecular weight of 310.24 g/mol, XLogP of 4.33, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(bromomethyl)-2-ethylbutoxy]phenyl]acetonitrile is sourced from PubChem (CID 64999046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).