4-[(3-bromo-4-methoxyphenyl)methyl]-2-(chloromethyl)-6-methylmorpholine

C14H19BrClNO2 — CID 102936661

IUPAC4-[(3-bromo-4-methoxyphenyl)methyl]-2-(chloromethyl)-6-methylmorpholine
SMILESCOc1ccc(CN2CC(C)OC(CCl)C2)cc1Br
InChIInChI=1S/C14H19BrClNO2/c1-10-7-17(9-12(6-16)19-10)8-11-3-4-14(18-2)13(15)5-11/h3-5,10,12H,6-9H2,1-2H3
InChIKeyQZGRCQCQZSXNFE-UHFFFAOYSA-N
MW348.67 g/mol
LogP3.29
Rot. Bonds4

About 4-[(3-bromo-4-methoxyphenyl)methyl]-2-(chloromethyl)-6-methylmorpholine

4-[(3-bromo-4-methoxyphenyl)methyl]-2-(chloromethyl)-6-methylmorpholine (PubChem CID 102936661) has the molecular formula C14H19BrClNO2 and a molecular weight of 348.67 g/mol. Its IUPAC name is 4-[(3-bromo-4-methoxyphenyl)methyl]-2-(chloromethyl)-6-methylmorpholine.

Molecular Properties

Compound Name4-[(3-bromo-4-methoxyphenyl)methyl]-2-(chloromethyl)-6-methylmorpholine
PubChem CID102936661
Molecular FormulaC14H19BrClNO2
Molecular Weight348.67 g/mol
Exact Mass347.03
IUPAC Name4-[(3-bromo-4-methoxyphenyl)methyl]-2-(chloromethyl)-6-methylmorpholine
SMILESCOc1ccc(CN2CC(C)OC(CCl)C2)cc1Br
InChIInChI=1S/C14H19BrClNO2/c1-10-7-17(9-12(6-16)19-10)8-11-3-4-14(18-2)13(15)5-11/h3-5,10,12H,6-9H2,1-2H3
InChIKeyQZGRCQCQZSXNFE-UHFFFAOYSA-N
XLogP3.29
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.67
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-bromophenyl)methyl]-2-(chloromethyl)-6-methylmorpholine
CID 102936655
1-[(3-bromo-4-methoxyphenyl)methyl]-3,4-dimethylpyrrolidine
CID 79037784
4-[(3-bromo-4-methoxyphenyl)methyl]-2-methylmorpholine
CID 60705276
[4-[(4-bromo-2,5-dimethoxyphenyl)methyl]-6-methylmorpholin-2-yl]methanol
CID 102935974
1-[(3-bromo-4-methoxyphenyl)methyl]-3-(chloromethyl)pyrrolidine
CID 63388236
(2R,6R)-4-[(3-fluoro-4-methoxyphenyl)methyl]-2,6-dimethylmorpholine
CID 94825759
2-(chloromethyl)-6-methyl-4-(pyridin-4-ylmethyl)morpholine
CID 102936755
5-[(2,6-dimethylmorpholin-4-yl)methyl]-2-methoxybenzenecarbothioamide
CID 65339301
[4-[(3-bromo-4-methoxyphenyl)methyl]morpholin-2-yl]methanamine
CID 114393440
(3aR,6aS)-5-[(3-bromo-4-methoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120660898
1-[(3-bromo-4-methoxyphenyl)methyl]-3-methyl-1,4-diazepane
CID 64859030
4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-2-methoxyphenol
CID 104961912

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-4-methoxyphenyl)methyl]-2-(chloromethyl)-6-methylmorpholine?
The IUPAC name of 4-[(3-bromo-4-methoxyphenyl)methyl]-2-(chloromethyl)-6-methylmorpholine (CID 102936661) is 4-[(3-bromo-4-methoxyphenyl)methyl]-2-(chloromethyl)-6-methylmorpholine.
What is the SMILES notation for 4-[(3-bromo-4-methoxyphenyl)methyl]-2-(chloromethyl)-6-methylmorpholine?
The canonical SMILES for 4-[(3-bromo-4-methoxyphenyl)methyl]-2-(chloromethyl)-6-methylmorpholine is COc1ccc(CN2CC(C)OC(CCl)C2)cc1Br.
What is the InChIKey of 4-[(3-bromo-4-methoxyphenyl)methyl]-2-(chloromethyl)-6-methylmorpholine?
The InChIKey is QZGRCQCQZSXNFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrClNO2/c1-10-7-17(9-12(6-16)19-10)8-11-3-4-14(18-2)13(15)5-11/h3-5,10,12H,6-9H2,1-2H3.
What are the key properties of 4-[(3-bromo-4-methoxyphenyl)methyl]-2-(chloromethyl)-6-methylmorpholine?
4-[(3-bromo-4-methoxyphenyl)methyl]-2-(chloromethyl)-6-methylmorpholine has a molecular weight of 348.67 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-4-methoxyphenyl)methyl]-2-(chloromethyl)-6-methylmorpholine is sourced from PubChem (CID 102936661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).