1-bromo-5-(bromomethyl)-2-(cyclobutylmethoxy)-3-ethoxybenzene

C14H18Br2O2 — CID 65459224

IUPAC1-bromo-5-(bromomethyl)-2-(cyclobutylmethoxy)-3-ethoxybenzene
SMILESCCOc1cc(CBr)cc(Br)c1OCC1CCC1
InChIInChI=1S/C14H18Br2O2/c1-2-17-13-7-11(8-15)6-12(16)14(13)18-9-10-4-3-5-10/h6-7,10H,2-5,8-9H2,1H3
InChIKeyNIROGNHTIPVNIS-UHFFFAOYSA-N
MW378.10 g/mol
LogP4.92
Rot. Bonds6

About 1-bromo-5-(bromomethyl)-2-(cyclobutylmethoxy)-3-ethoxybenzene

1-bromo-5-(bromomethyl)-2-(cyclobutylmethoxy)-3-ethoxybenzene (PubChem CID 65459224) has the molecular formula C14H18Br2O2 and a molecular weight of 378.10 g/mol. Its IUPAC name is 1-bromo-5-(bromomethyl)-2-(cyclobutylmethoxy)-3-ethoxybenzene.

Molecular Properties

Compound Name1-bromo-5-(bromomethyl)-2-(cyclobutylmethoxy)-3-ethoxybenzene
PubChem CID65459224
Molecular FormulaC14H18Br2O2
Molecular Weight378.10 g/mol
Exact Mass375.97
IUPAC Name1-bromo-5-(bromomethyl)-2-(cyclobutylmethoxy)-3-ethoxybenzene
SMILESCCOc1cc(CBr)cc(Br)c1OCC1CCC1
InChIInChI=1S/C14H18Br2O2/c1-2-17-13-7-11(8-15)6-12(16)14(13)18-9-10-4-3-5-10/h6-7,10H,2-5,8-9H2,1H3
InChIKeyNIROGNHTIPVNIS-UHFFFAOYSA-N
XLogP4.92
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.10
LogP ≤ 54.92
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-bromo-4-(cyclobutylmethoxy)-5-ethoxyphenyl]methanol
CID 65459217
1-bromo-5-(bromomethyl)-2-(cyclopentylmethoxy)-3-methoxybenzene
CID 63535191
1-[3-bromo-4-(cyclobutylmethoxy)-5-ethoxyphenyl]-N-methylmethanamine
CID 65457314
1-[3-bromo-4-(cyclobutylmethoxy)-5-ethoxyphenyl]butan-2-amine
CID 65459083
1-bromo-5-(bromomethyl)-2,3-diethoxybenzene
CID 43627282
2-[[2-bromo-4-(bromomethyl)-6-ethoxyphenoxy]methyl]-5-methyloxolane
CID 103135379
N-[[3-bromo-4-(cyclopropylmethoxy)-5-ethoxyphenyl]methyl]-2-methylpropan-2-amine
CID 63062834
1-bromo-5-(chloromethyl)-2-(cyclohexylmethoxy)-3-methoxybenzene
CID 43622731
1-[3-bromo-4-(cyclobutylmethoxy)-5-methoxyphenyl]propan-2-amine
CID 65459301
5-(bromomethyl)-1-chloro-2-(cyclobutylmethoxy)-3-methoxybenzene
CID 65456921
[3,5-dibromo-4-(cyclobutylmethoxy)phenyl]methanol
CID 107738957
1-bromo-5-(bromomethyl)-3-ethoxy-2-(2,2,2-trifluoroethoxy)benzene
CID 43627287

Frequently Asked Questions

What is the IUPAC name of 1-bromo-5-(bromomethyl)-2-(cyclobutylmethoxy)-3-ethoxybenzene?
The IUPAC name of 1-bromo-5-(bromomethyl)-2-(cyclobutylmethoxy)-3-ethoxybenzene (CID 65459224) is 1-bromo-5-(bromomethyl)-2-(cyclobutylmethoxy)-3-ethoxybenzene.
What is the SMILES notation for 1-bromo-5-(bromomethyl)-2-(cyclobutylmethoxy)-3-ethoxybenzene?
The canonical SMILES for 1-bromo-5-(bromomethyl)-2-(cyclobutylmethoxy)-3-ethoxybenzene is CCOc1cc(CBr)cc(Br)c1OCC1CCC1.
What is the InChIKey of 1-bromo-5-(bromomethyl)-2-(cyclobutylmethoxy)-3-ethoxybenzene?
The InChIKey is NIROGNHTIPVNIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Br2O2/c1-2-17-13-7-11(8-15)6-12(16)14(13)18-9-10-4-3-5-10/h6-7,10H,2-5,8-9H2,1H3.
What are the key properties of 1-bromo-5-(bromomethyl)-2-(cyclobutylmethoxy)-3-ethoxybenzene?
1-bromo-5-(bromomethyl)-2-(cyclobutylmethoxy)-3-ethoxybenzene has a molecular weight of 378.10 g/mol, XLogP of 4.92, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-5-(bromomethyl)-2-(cyclobutylmethoxy)-3-ethoxybenzene is sourced from PubChem (CID 65459224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).