5-(bromomethyl)-1-chloro-2-(cyclobutylmethoxy)-3-methoxybenzene

C13H16BrClO2 — CID 65456921

IUPAC5-(bromomethyl)-1-chloro-2-(cyclobutylmethoxy)-3-methoxybenzene
SMILESCOc1cc(CBr)cc(Cl)c1OCC1CCC1
InChIInChI=1S/C13H16BrClO2/c1-16-12-6-10(7-14)5-11(15)13(12)17-8-9-3-2-4-9/h5-6,9H,2-4,7-8H2,1H3
InChIKeySETZAZQLQWYOPW-UHFFFAOYSA-N
MW319.63 g/mol
LogP4.42
Rot. Bonds5

About 5-(bromomethyl)-1-chloro-2-(cyclobutylmethoxy)-3-methoxybenzene

5-(bromomethyl)-1-chloro-2-(cyclobutylmethoxy)-3-methoxybenzene (PubChem CID 65456921) has the molecular formula C13H16BrClO2 and a molecular weight of 319.63 g/mol. Its IUPAC name is 5-(bromomethyl)-1-chloro-2-(cyclobutylmethoxy)-3-methoxybenzene.

Molecular Properties

Compound Name5-(bromomethyl)-1-chloro-2-(cyclobutylmethoxy)-3-methoxybenzene
PubChem CID65456921
Molecular FormulaC13H16BrClO2
Molecular Weight319.63 g/mol
Exact Mass318.00
IUPAC Name5-(bromomethyl)-1-chloro-2-(cyclobutylmethoxy)-3-methoxybenzene
SMILESCOc1cc(CBr)cc(Cl)c1OCC1CCC1
InChIInChI=1S/C13H16BrClO2/c1-16-12-6-10(7-14)5-11(15)13(12)17-8-9-3-2-4-9/h5-6,9H,2-4,7-8H2,1H3
InChIKeySETZAZQLQWYOPW-UHFFFAOYSA-N
XLogP4.42
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.63
LogP ≤ 54.42
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

5-(bromomethyl)-1-chloro-2-(cyclopentylmethoxy)-3-methoxybenzene
CID 63536015
1-chloro-5-(chloromethyl)-2-(cyclobutylmethoxy)-3-methoxybenzene
CID 65460365
[3-chloro-4-(cyclopentylmethoxy)-5-methoxyphenyl]methanol
CID 61343380
[3-chloro-4-(cyclopentylmethoxy)-5-methoxyphenyl]methanamine
CID 61344623
1-bromo-5-(bromomethyl)-2-(cyclopentylmethoxy)-3-methoxybenzene
CID 63535191
N-[[3-chloro-4-(cyclopropylmethoxy)-5-methoxyphenyl]methyl]-2-methylpropan-2-amine
CID 63062164
[4-(cyclobutylmethoxy)-3,5-dimethoxyphenyl]methanol
CID 65458991
2-[[3-chloro-4-(cyclopropylmethoxy)-5-methoxyphenyl]methyl]pyrrolidine
CID 117476757
1-bromo-5-(bromomethyl)-2-(cyclobutylmethoxy)-3-ethoxybenzene
CID 65459224
1-bromo-5-(chloromethyl)-2-(cyclohexylmethoxy)-3-methoxybenzene
CID 43622731
N-[[3-chloro-4-(cyclopropylmethoxy)-5-methoxyphenyl]methyl]-2-methylpropan-1-amine
CID 63061471
4-(bromomethyl)-1-(cyclopentylmethoxy)-2-methoxybenzene
CID 61343201

Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)-1-chloro-2-(cyclobutylmethoxy)-3-methoxybenzene?
The IUPAC name of 5-(bromomethyl)-1-chloro-2-(cyclobutylmethoxy)-3-methoxybenzene (CID 65456921) is 5-(bromomethyl)-1-chloro-2-(cyclobutylmethoxy)-3-methoxybenzene.
What is the SMILES notation for 5-(bromomethyl)-1-chloro-2-(cyclobutylmethoxy)-3-methoxybenzene?
The canonical SMILES for 5-(bromomethyl)-1-chloro-2-(cyclobutylmethoxy)-3-methoxybenzene is COc1cc(CBr)cc(Cl)c1OCC1CCC1.
What is the InChIKey of 5-(bromomethyl)-1-chloro-2-(cyclobutylmethoxy)-3-methoxybenzene?
The InChIKey is SETZAZQLQWYOPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClO2/c1-16-12-6-10(7-14)5-11(15)13(12)17-8-9-3-2-4-9/h5-6,9H,2-4,7-8H2,1H3.
What are the key properties of 5-(bromomethyl)-1-chloro-2-(cyclobutylmethoxy)-3-methoxybenzene?
5-(bromomethyl)-1-chloro-2-(cyclobutylmethoxy)-3-methoxybenzene has a molecular weight of 319.63 g/mol, XLogP of 4.42, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-1-chloro-2-(cyclobutylmethoxy)-3-methoxybenzene is sourced from PubChem (CID 65456921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).