1-(bromomethyl)-2-hexoxy-3-methylbenzene

C14H21BrO — CID 112614137

IUPAC1-(bromomethyl)-2-hexoxy-3-methylbenzene
SMILESCCCCCCOc1c(C)cccc1CBr
InChIInChI=1S/C14H21BrO/c1-3-4-5-6-10-16-14-12(2)8-7-9-13(14)11-15/h7-9H,3-6,10-11H2,1-2H3
InChIKeyMQUYTHGFXOFUQP-UHFFFAOYSA-N
MW285.22 g/mol
LogP4.85
Rot. Bonds7

About 1-(bromomethyl)-2-hexoxy-3-methylbenzene

1-(bromomethyl)-2-hexoxy-3-methylbenzene (PubChem CID 112614137) has the molecular formula C14H21BrO and a molecular weight of 285.22 g/mol. Its IUPAC name is 1-(bromomethyl)-2-hexoxy-3-methylbenzene.

Molecular Properties

Compound Name1-(bromomethyl)-2-hexoxy-3-methylbenzene
PubChem CID112614137
Molecular FormulaC14H21BrO
Molecular Weight285.22 g/mol
Exact Mass284.08
IUPAC Name1-(bromomethyl)-2-hexoxy-3-methylbenzene
SMILESCCCCCCOc1c(C)cccc1CBr
InChIInChI=1S/C14H21BrO/c1-3-4-5-6-10-16-14-12(2)8-7-9-13(14)11-15/h7-9H,3-6,10-11H2,1-2H3
InChIKeyMQUYTHGFXOFUQP-UHFFFAOYSA-N
XLogP4.85
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.22
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(bromomethyl)-3-methyl-2-octoxybenzene
CID 112614072
2-decoxy-1,3-dimethylbenzene
CID 83057478
(2-decoxy-3-methylphenyl)methanamine
CID 115951875
(2-decoxy-3-methylphenyl)methanol
CID 115956202
1-(bromomethyl)-3-chloro-2-octoxybenzene
CID 112613741
1-(2-decoxy-3-methylphenyl)-N-methylmethanamine
CID 115952261
1-(bromomethyl)-2-decoxy-3-methoxybenzene
CID 63536547
N-[(2-heptoxy-3-methylphenyl)methyl]propan-2-amine
CID 115954021
1-(bromomethyl)-3-methyl-2-(4-phenylbutoxy)benzene
CID 114334011
1-(3-methyl-2-pentoxyphenyl)propan-2-amine
CID 112615361
N-[(2-heptoxy-3-methylphenyl)methyl]-2-methylpropan-2-amine
CID 115954178
1-(bromomethyl)-3-methyl-2-(4,4,4-trifluorobutoxy)benzene
CID 112614188

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-2-hexoxy-3-methylbenzene?
The IUPAC name of 1-(bromomethyl)-2-hexoxy-3-methylbenzene (CID 112614137) is 1-(bromomethyl)-2-hexoxy-3-methylbenzene.
What is the SMILES notation for 1-(bromomethyl)-2-hexoxy-3-methylbenzene?
The canonical SMILES for 1-(bromomethyl)-2-hexoxy-3-methylbenzene is CCCCCCOc1c(C)cccc1CBr.
What is the InChIKey of 1-(bromomethyl)-2-hexoxy-3-methylbenzene?
The InChIKey is MQUYTHGFXOFUQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrO/c1-3-4-5-6-10-16-14-12(2)8-7-9-13(14)11-15/h7-9H,3-6,10-11H2,1-2H3.
What are the key properties of 1-(bromomethyl)-2-hexoxy-3-methylbenzene?
1-(bromomethyl)-2-hexoxy-3-methylbenzene has a molecular weight of 285.22 g/mol, XLogP of 4.85, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-2-hexoxy-3-methylbenzene is sourced from PubChem (CID 112614137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).