1-[2-(bromomethyl)butoxy]-2-chlorobenzene

C11H14BrClO — CID 64995502

IUPAC1-[2-(bromomethyl)butoxy]-2-chlorobenzene
SMILESCCC(CBr)COc1ccccc1Cl
InChIInChI=1S/C11H14BrClO/c1-2-9(7-12)8-14-11-6-4-3-5-10(11)13/h3-6,9H,2,7-8H2,1H3
InChIKeyMABQAVLTHIMTQP-UHFFFAOYSA-N
MW277.59 g/mol
LogP4.14
Rot. Bonds5

About 1-[2-(bromomethyl)butoxy]-2-chlorobenzene

1-[2-(bromomethyl)butoxy]-2-chlorobenzene (PubChem CID 64995502) has the molecular formula C11H14BrClO and a molecular weight of 277.59 g/mol. Its IUPAC name is 1-[2-(bromomethyl)butoxy]-2-chlorobenzene.

Molecular Properties

Compound Name1-[2-(bromomethyl)butoxy]-2-chlorobenzene
PubChem CID64995502
Molecular FormulaC11H14BrClO
Molecular Weight277.59 g/mol
Exact Mass275.99
IUPAC Name1-[2-(bromomethyl)butoxy]-2-chlorobenzene
SMILESCCC(CBr)COc1ccccc1Cl
InChIInChI=1S/C11H14BrClO/c1-2-9(7-12)8-14-11-6-4-3-5-10(11)13/h3-6,9H,2,7-8H2,1H3
InChIKeyMABQAVLTHIMTQP-UHFFFAOYSA-N
XLogP4.14
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.59
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(bromomethyl)butoxy]-2-propoxybenzene
CID 64995150
1-[2-(bromomethyl)butoxy]-2-chloro-4-methylbenzene
CID 64995229
2-[2-(bromomethyl)butoxy]benzamide
CID 64995210
1-(1-bromopropoxy)-2-chlorobenzene
CID 67903690
(2S)-1-(2-chlorophenoxy)propan-2-amine
CID 42221597
(2R)-1-(2-chlorophenoxy)-3-(diethylamino)propan-2-ol
CID 7185787
(2R)-1-(2-chlorophenoxy)-3-methylbutan-2-amine
CID 39109828
2-[2-(bromomethyl)pentoxy]-1-chloro-4-methylbenzene
CID 65011222
[(2S)-1-(2-chlorophenoxy)propan-2-yl]boronic acid
CID 124673132
3-(2-chlorophenoxy)-N-ethyl-2-methylpropan-1-amine
CID 62454588
2-[2-(bromomethyl)butoxy]-1-methyl-4-propan-2-ylbenzene
CID 64994983
1-(3-bromo-2-methylpropoxy)-2,3-dichlorobenzene
CID 64995949

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)butoxy]-2-chlorobenzene?
The IUPAC name of 1-[2-(bromomethyl)butoxy]-2-chlorobenzene (CID 64995502) is 1-[2-(bromomethyl)butoxy]-2-chlorobenzene.
What is the SMILES notation for 1-[2-(bromomethyl)butoxy]-2-chlorobenzene?
The canonical SMILES for 1-[2-(bromomethyl)butoxy]-2-chlorobenzene is CCC(CBr)COc1ccccc1Cl.
What is the InChIKey of 1-[2-(bromomethyl)butoxy]-2-chlorobenzene?
The InChIKey is MABQAVLTHIMTQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrClO/c1-2-9(7-12)8-14-11-6-4-3-5-10(11)13/h3-6,9H,2,7-8H2,1H3.
What are the key properties of 1-[2-(bromomethyl)butoxy]-2-chlorobenzene?
1-[2-(bromomethyl)butoxy]-2-chlorobenzene has a molecular weight of 277.59 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)butoxy]-2-chlorobenzene is sourced from PubChem (CID 64995502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).