1-(bromomethyl)-2-decoxy-3-methoxybenzene

C18H29BrO2 — CID 63536547

IUPAC1-(bromomethyl)-2-decoxy-3-methoxybenzene
SMILESCCCCCCCCCCOc1c(CBr)cccc1OC
InChIInChI=1S/C18H29BrO2/c1-3-4-5-6-7-8-9-10-14-21-18-16(15-19)12-11-13-17(18)20-2/h11-13H,3-10,14-15H2,1-2H3
InChIKeyXJDSPWAAIZUUOB-UHFFFAOYSA-N
MW357.33 g/mol
LogP6.11
Rot. Bonds12

About 1-(bromomethyl)-2-decoxy-3-methoxybenzene

1-(bromomethyl)-2-decoxy-3-methoxybenzene (PubChem CID 63536547) has the molecular formula C18H29BrO2 and a molecular weight of 357.33 g/mol. Its IUPAC name is 1-(bromomethyl)-2-decoxy-3-methoxybenzene.

Molecular Properties

Compound Name1-(bromomethyl)-2-decoxy-3-methoxybenzene
PubChem CID63536547
Molecular FormulaC18H29BrO2
Molecular Weight357.33 g/mol
Exact Mass356.14
IUPAC Name1-(bromomethyl)-2-decoxy-3-methoxybenzene
SMILESCCCCCCCCCCOc1c(CBr)cccc1OC
InChIInChI=1S/C18H29BrO2/c1-3-4-5-6-7-8-9-10-14-21-18-16(15-19)12-11-13-17(18)20-2/h11-13H,3-10,14-15H2,1-2H3
InChIKeyXJDSPWAAIZUUOB-UHFFFAOYSA-N
XLogP6.11
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.33
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

(3-methoxy-2-nonoxyphenyl)methanol
CID 43471510
1-(chloromethyl)-3-methoxy-2-nonoxybenzene
CID 43471649
1-(chloromethyl)-2-decoxy-3-methoxybenzene
CID 63535867
1-(bromomethyl)-3-methoxy-2-(3-methoxypropoxy)benzene
CID 60926789
1-(bromomethyl)-2-hexoxy-3-methylbenzene
CID 112614137
1-(bromomethyl)-3-methyl-2-octoxybenzene
CID 112614072
N-[(3-methoxy-2-octoxyphenyl)methyl]propan-1-amine
CID 54804925
N-[(2-hexoxy-3-methoxyphenyl)methyl]hexan-1-amine
CID 54805393
1-(bromomethyl)-3-chloro-2-octoxybenzene
CID 112613741
N-[(2-hexoxy-3-methoxyphenyl)methyl]-2-methylpropan-1-amine
CID 63487393
2-dodecoxy-1-methoxy-3-propoxybenzene
CID 142743634
1-(bromomethyl)-2-dodecoxybenzene
CID 63534495

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-2-decoxy-3-methoxybenzene?
The IUPAC name of 1-(bromomethyl)-2-decoxy-3-methoxybenzene (CID 63536547) is 1-(bromomethyl)-2-decoxy-3-methoxybenzene.
What is the SMILES notation for 1-(bromomethyl)-2-decoxy-3-methoxybenzene?
The canonical SMILES for 1-(bromomethyl)-2-decoxy-3-methoxybenzene is CCCCCCCCCCOc1c(CBr)cccc1OC.
What is the InChIKey of 1-(bromomethyl)-2-decoxy-3-methoxybenzene?
The InChIKey is XJDSPWAAIZUUOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29BrO2/c1-3-4-5-6-7-8-9-10-14-21-18-16(15-19)12-11-13-17(18)20-2/h11-13H,3-10,14-15H2,1-2H3.
What are the key properties of 1-(bromomethyl)-2-decoxy-3-methoxybenzene?
1-(bromomethyl)-2-decoxy-3-methoxybenzene has a molecular weight of 357.33 g/mol, XLogP of 6.11, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-2-decoxy-3-methoxybenzene is sourced from PubChem (CID 63536547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).