1-[2-(bromomethyl)butoxy]-2-chloro-4-methylbenzene

C12H16BrClO — CID 64995229

IUPAC1-[2-(bromomethyl)butoxy]-2-chloro-4-methylbenzene
SMILESCCC(CBr)COc1ccc(C)cc1Cl
InChIInChI=1S/C12H16BrClO/c1-3-10(7-13)8-15-12-5-4-9(2)6-11(12)14/h4-6,10H,3,7-8H2,1-2H3
InChIKeyFMPDSFMHCBTLOH-UHFFFAOYSA-N
MW291.62 g/mol
LogP4.45
Rot. Bonds5

About 1-[2-(bromomethyl)butoxy]-2-chloro-4-methylbenzene

1-[2-(bromomethyl)butoxy]-2-chloro-4-methylbenzene (PubChem CID 64995229) has the molecular formula C12H16BrClO and a molecular weight of 291.62 g/mol. Its IUPAC name is 1-[2-(bromomethyl)butoxy]-2-chloro-4-methylbenzene.

Molecular Properties

Compound Name1-[2-(bromomethyl)butoxy]-2-chloro-4-methylbenzene
PubChem CID64995229
Molecular FormulaC12H16BrClO
Molecular Weight291.62 g/mol
Exact Mass290.01
IUPAC Name1-[2-(bromomethyl)butoxy]-2-chloro-4-methylbenzene
SMILESCCC(CBr)COc1ccc(C)cc1Cl
InChIInChI=1S/C12H16BrClO/c1-3-10(7-13)8-15-12-5-4-9(2)6-11(12)14/h4-6,10H,3,7-8H2,1-2H3
InChIKeyFMPDSFMHCBTLOH-UHFFFAOYSA-N
XLogP4.45
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.62
LogP ≤ 54.45
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-chlorobenzene
CID 64995502
2-[2-(bromomethyl)pentoxy]-1-chloro-4-methylbenzene
CID 65011222
2-chloro-1-(2,2-diethoxyethoxy)-4-methylbenzene
CID 63628940
2-[(2-chloro-4-methylphenoxy)methyl]pentane-1-sulfonyl chloride
CID 65013058
2-(2-chloro-4-methylphenoxy)-1-(4-methylphenyl)ethanamine
CID 62671114
(2R)-1-(2-chloro-4-methylphenoxy)-3-methoxypropan-2-ol
CID 167829442
3-(2-chloro-4-methylphenoxy)-N,2-dimethylpropan-1-amine
CID 62672408
2-[2-(bromomethyl)-3-methylbutoxy]-1-chloro-4-methylbenzene
CID 65012174
2-(2-ethylbutoxy)-5-methylbenzoic acid
CID 82926706
2-[2-(bromomethyl)butoxy]-1-methyl-4-propan-2-ylbenzene
CID 64994983
1-(2-chloro-4-methylphenoxy)-N-ethyl-3,3-dimethylbutan-2-amine
CID 62671081
1-[5-bromo-2-[2-(bromomethyl)butoxy]phenyl]ethanone
CID 64995105

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)butoxy]-2-chloro-4-methylbenzene?
The IUPAC name of 1-[2-(bromomethyl)butoxy]-2-chloro-4-methylbenzene (CID 64995229) is 1-[2-(bromomethyl)butoxy]-2-chloro-4-methylbenzene.
What is the SMILES notation for 1-[2-(bromomethyl)butoxy]-2-chloro-4-methylbenzene?
The canonical SMILES for 1-[2-(bromomethyl)butoxy]-2-chloro-4-methylbenzene is CCC(CBr)COc1ccc(C)cc1Cl.
What is the InChIKey of 1-[2-(bromomethyl)butoxy]-2-chloro-4-methylbenzene?
The InChIKey is FMPDSFMHCBTLOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrClO/c1-3-10(7-13)8-15-12-5-4-9(2)6-11(12)14/h4-6,10H,3,7-8H2,1-2H3.
What are the key properties of 1-[2-(bromomethyl)butoxy]-2-chloro-4-methylbenzene?
1-[2-(bromomethyl)butoxy]-2-chloro-4-methylbenzene has a molecular weight of 291.62 g/mol, XLogP of 4.45, 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-chloro-4-methylbenzene is sourced from PubChem (CID 64995229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).