4-[(5-bromo-2-ethoxyphenyl)-chloromethyl]oxane

C14H18BrClO2 — CID 62907272

IUPAC4-[(5-bromo-2-ethoxyphenyl)-chloromethyl]oxane
SMILESCCOc1ccc(Br)cc1C(Cl)C1CCOCC1
InChIInChI=1S/C14H18BrClO2/c1-2-18-13-4-3-11(15)9-12(13)14(16)10-5-7-17-8-6-10/h3-4,9-10,14H,2,5-8H2,1H3
InChIKeyXMVXQMLQNHKWJM-UHFFFAOYSA-N
MW333.65 g/mol
LogP4.55
Rot. Bonds4

About 4-[(5-bromo-2-ethoxyphenyl)-chloromethyl]oxane

4-[(5-bromo-2-ethoxyphenyl)-chloromethyl]oxane (PubChem CID 62907272) has the molecular formula C14H18BrClO2 and a molecular weight of 333.65 g/mol. Its IUPAC name is 4-[(5-bromo-2-ethoxyphenyl)-chloromethyl]oxane.

Molecular Properties

Compound Name4-[(5-bromo-2-ethoxyphenyl)-chloromethyl]oxane
PubChem CID62907272
Molecular FormulaC14H18BrClO2
Molecular Weight333.65 g/mol
Exact Mass332.02
IUPAC Name4-[(5-bromo-2-ethoxyphenyl)-chloromethyl]oxane
SMILESCCOc1ccc(Br)cc1C(Cl)C1CCOCC1
InChIInChI=1S/C14H18BrClO2/c1-2-18-13-4-3-11(15)9-12(13)14(16)10-5-7-17-8-6-10/h3-4,9-10,14H,2,5-8H2,1H3
InChIKeyXMVXQMLQNHKWJM-UHFFFAOYSA-N
XLogP4.55
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.65
LogP ≤ 54.55
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

1-(5-bromo-2-ethoxyphenyl)-N-methyl-1-(oxan-4-yl)methanamine
CID 62905298
1-[(S)-(5-bromo-2-ethoxyphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171278487
4-bromo-2-[bromo(cyclopropyl)methyl]-1-ethoxybenzene
CID 63442485
4-bromo-2-[chloro-(2,2-dimethylcyclohexyl)methyl]-1-ethoxybenzene
CID 107182084
(R)-(5-bromo-2-ethoxyphenyl)-cyclopropylmethanamine;hydrochloride
CID 171206516
2-[chloro(cyclopentyl)methyl]-1-ethoxy-4-methylbenzene
CID 63447510
(5-bromo-2-ethoxyphenyl)-cyclohexylmethanamine
CID 43311323
4-[chloro-(5-fluoro-2-methoxyphenyl)methyl]oxane
CID 55131402
(S)-(5-bromo-2-ethoxyphenyl)-cyclopentylmethanamine;hydrochloride
CID 171226092
3-[(5-bromo-2-methoxyphenyl)-chloromethyl]oxane
CID 63015273
N-[(5-bromo-2-chlorophenyl)-(oxan-4-yl)methyl]ethanamine
CID 115855995
N-[1-[5-bromo-2-(oxan-4-ylmethoxy)phenyl]ethyl]propan-1-amine
CID 62386930

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-2-ethoxyphenyl)-chloromethyl]oxane?
The IUPAC name of 4-[(5-bromo-2-ethoxyphenyl)-chloromethyl]oxane (CID 62907272) is 4-[(5-bromo-2-ethoxyphenyl)-chloromethyl]oxane.
What is the SMILES notation for 4-[(5-bromo-2-ethoxyphenyl)-chloromethyl]oxane?
The canonical SMILES for 4-[(5-bromo-2-ethoxyphenyl)-chloromethyl]oxane is CCOc1ccc(Br)cc1C(Cl)C1CCOCC1.
What is the InChIKey of 4-[(5-bromo-2-ethoxyphenyl)-chloromethyl]oxane?
The InChIKey is XMVXQMLQNHKWJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrClO2/c1-2-18-13-4-3-11(15)9-12(13)14(16)10-5-7-17-8-6-10/h3-4,9-10,14H,2,5-8H2,1H3.
What are the key properties of 4-[(5-bromo-2-ethoxyphenyl)-chloromethyl]oxane?
4-[(5-bromo-2-ethoxyphenyl)-chloromethyl]oxane has a molecular weight of 333.65 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-2-ethoxyphenyl)-chloromethyl]oxane is sourced from PubChem (CID 62907272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).