4-[2-(bromomethyl)pentoxy]-3,5-dimethylbenzonitrile

C15H20BrNO — CID 65472274

IUPAC4-[2-(bromomethyl)pentoxy]-3,5-dimethylbenzonitrile
SMILESCCCC(CBr)COc1c(C)cc(C#N)cc1C
InChIInChI=1S/C15H20BrNO/c1-4-5-13(8-16)10-18-15-11(2)6-14(9-17)7-12(15)3/h6-7,13H,4-5,8,10H2,1-3H3
InChIKeyMKWSHUQEXLXREM-UHFFFAOYSA-N
MW310.24 g/mol
LogP4.37
Rot. Bonds6

About 4-[2-(bromomethyl)pentoxy]-3,5-dimethylbenzonitrile

4-[2-(bromomethyl)pentoxy]-3,5-dimethylbenzonitrile (PubChem CID 65472274) has the molecular formula C15H20BrNO and a molecular weight of 310.24 g/mol. Its IUPAC name is 4-[2-(bromomethyl)pentoxy]-3,5-dimethylbenzonitrile.

Molecular Properties

Compound Name4-[2-(bromomethyl)pentoxy]-3,5-dimethylbenzonitrile
PubChem CID65472274
Molecular FormulaC15H20BrNO
Molecular Weight310.24 g/mol
Exact Mass309.07
IUPAC Name4-[2-(bromomethyl)pentoxy]-3,5-dimethylbenzonitrile
SMILESCCCC(CBr)COc1c(C)cc(C#N)cc1C
InChIInChI=1S/C15H20BrNO/c1-4-5-13(8-16)10-18-15-11(2)6-14(9-17)7-12(15)3/h6-7,13H,4-5,8,10H2,1-3H3
InChIKeyMKWSHUQEXLXREM-UHFFFAOYSA-N
XLogP4.37
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.24
LogP ≤ 54.37
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

3,5-dimethyl-4-(2-methylpropoxy)benzonitrile
CID 65454303
4-(2-hydroxybutoxy)-3,5-dimethylbenzonitrile
CID 65454290
1-bromo-4-[2-(bromomethyl)pentoxy]benzene
CID 65010976
1-[2-(bromomethyl)pentoxy]-4-tert-butyl-2-methylbenzene
CID 65011104
4-[2-(bromomethyl)butoxy]benzonitrile
CID 64994964
3,5-dimethyl-4-(3-oxopropoxy)benzonitrile
CID 65470226
N-[1-(4-cyano-2,6-dimethylphenoxy)propan-2-yl]acetamide
CID 165436416
2-[2-(bromomethyl)butoxy]-1,3-dimethylbenzene
CID 64995498
2-[2-(bromomethyl)pentoxy]-1-chloro-4-methylbenzene
CID 65011222
potassium (4-cyano-2,6-dimethylphenoxy)methyl-trifluoroboranuide
CID 65470810
2-(4-cyano-2,6-dimethylphenoxy)acetic acid
CID 65455986
4-(6-hydroxyhexoxy)-3,5-dimethylbenzonitrile
CID 103867927

Frequently Asked Questions

What is the IUPAC name of 4-[2-(bromomethyl)pentoxy]-3,5-dimethylbenzonitrile?
The IUPAC name of 4-[2-(bromomethyl)pentoxy]-3,5-dimethylbenzonitrile (CID 65472274) is 4-[2-(bromomethyl)pentoxy]-3,5-dimethylbenzonitrile.
What is the SMILES notation for 4-[2-(bromomethyl)pentoxy]-3,5-dimethylbenzonitrile?
The canonical SMILES for 4-[2-(bromomethyl)pentoxy]-3,5-dimethylbenzonitrile is CCCC(CBr)COc1c(C)cc(C#N)cc1C.
What is the InChIKey of 4-[2-(bromomethyl)pentoxy]-3,5-dimethylbenzonitrile?
The InChIKey is MKWSHUQEXLXREM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO/c1-4-5-13(8-16)10-18-15-11(2)6-14(9-17)7-12(15)3/h6-7,13H,4-5,8,10H2,1-3H3.
What are the key properties of 4-[2-(bromomethyl)pentoxy]-3,5-dimethylbenzonitrile?
4-[2-(bromomethyl)pentoxy]-3,5-dimethylbenzonitrile has a molecular weight of 310.24 g/mol, XLogP of 4.37, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(bromomethyl)pentoxy]-3,5-dimethylbenzonitrile is sourced from PubChem (CID 65472274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).