6-[(2-chlorophenyl)-morpholin-4-ylmethyl]-1,3-benzodioxol-5-ol

C18H18ClNO4 — CID 42651183

IUPAC6-[(2-chlorophenyl)-morpholin-4-ylmethyl]-1,3-benzodioxol-5-ol
SMILESOc1cc2c(cc1C(c1ccccc1Cl)N1CCOCC1)OCO2
InChIInChI=1S/C18H18ClNO4/c19-14-4-2-1-3-12(14)18(20-5-7-22-8-6-20)13-9-16-17(10-15(13)21)24-11-23-16/h1-4,9-10,18,21H,5-8,11H2
InChIKeyXWAOYCUGAZVUTI-UHFFFAOYSA-N
MW347.80 g/mol
LogP3.20
Rot. Bonds3

About 6-[(2-chlorophenyl)-morpholin-4-ylmethyl]-1,3-benzodioxol-5-ol

6-[(2-chlorophenyl)-morpholin-4-ylmethyl]-1,3-benzodioxol-5-ol (PubChem CID 42651183) has the molecular formula C18H18ClNO4 and a molecular weight of 347.80 g/mol. Its IUPAC name is 6-[(2-chlorophenyl)-morpholin-4-ylmethyl]-1,3-benzodioxol-5-ol.

Molecular Properties

Compound Name6-[(2-chlorophenyl)-morpholin-4-ylmethyl]-1,3-benzodioxol-5-ol
PubChem CID42651183
Molecular FormulaC18H18ClNO4
Molecular Weight347.80 g/mol
Exact Mass347.09
IUPAC Name6-[(2-chlorophenyl)-morpholin-4-ylmethyl]-1,3-benzodioxol-5-ol
SMILESOc1cc2c(cc1C(c1ccccc1Cl)N1CCOCC1)OCO2
InChIInChI=1S/C18H18ClNO4/c19-14-4-2-1-3-12(14)18(20-5-7-22-8-6-20)13-9-16-17(10-15(13)21)24-11-23-16/h1-4,9-10,18,21H,5-8,11H2
InChIKeyXWAOYCUGAZVUTI-UHFFFAOYSA-N
XLogP3.20
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.80
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

6-[(S)-(4-fluorophenyl)-morpholin-4-ylmethyl]-1,3-benzodioxol-5-ol
CID 92857334
6-[(3,5-difluorophenyl)-morpholin-4-ylmethyl]-1,3-benzodioxol-5-ol
CID 2795633
2-[(S)-morpholin-4-yl(phenyl)methyl]phenol
CID 36690968
6-[(R)-(4-chlorophenyl)-(4-methylpiperazin-1-yl)methyl]-1,3-benzodioxol-5-ol
CID 29135959
6-[(R)-(4-fluorophenyl)-[4-[(R)-(4-fluorophenyl)-(6-hydroxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]methyl]-1,3-benzodioxol-5-ol
CID 92573449
4-[(2-chlorophenyl)-[1-(3-chlorophenyl)tetrazol-5-yl]methyl]morpholine
CID 3573370
6-[(3-methoxyphenyl)-pyrrolidin-1-ylmethyl]-1,3-benzodioxol-5-ol
CID 5135683
4-[1,3-benzodioxol-5-yl-(2-methoxyphenyl)methyl]morpholine
CID 135368630
6-[(S)-(4-methoxyphenyl)-piperidin-1-ylmethyl]-1,3-benzodioxol-5-ol
CID 680439
2-[(4-fluorophenyl)-morpholin-4-ylmethyl]phenol
CID 102355502
2-[morpholin-4-yl-(4-phenylphenyl)methyl]phenol
CID 102327495
6-benzhydryl-1,3-benzodioxol-5-ol
CID 139494942

Frequently Asked Questions

What is the IUPAC name of 6-[(2-chlorophenyl)-morpholin-4-ylmethyl]-1,3-benzodioxol-5-ol?
The IUPAC name of 6-[(2-chlorophenyl)-morpholin-4-ylmethyl]-1,3-benzodioxol-5-ol (CID 42651183) is 6-[(2-chlorophenyl)-morpholin-4-ylmethyl]-1,3-benzodioxol-5-ol.
What is the SMILES notation for 6-[(2-chlorophenyl)-morpholin-4-ylmethyl]-1,3-benzodioxol-5-ol?
The canonical SMILES for 6-[(2-chlorophenyl)-morpholin-4-ylmethyl]-1,3-benzodioxol-5-ol is Oc1cc2c(cc1C(c1ccccc1Cl)N1CCOCC1)OCO2.
What is the InChIKey of 6-[(2-chlorophenyl)-morpholin-4-ylmethyl]-1,3-benzodioxol-5-ol?
The InChIKey is XWAOYCUGAZVUTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO4/c19-14-4-2-1-3-12(14)18(20-5-7-22-8-6-20)13-9-16-17(10-15(13)21)24-11-23-16/h1-4,9-10,18,21H,5-8,11H2.
What are the key properties of 6-[(2-chlorophenyl)-morpholin-4-ylmethyl]-1,3-benzodioxol-5-ol?
6-[(2-chlorophenyl)-morpholin-4-ylmethyl]-1,3-benzodioxol-5-ol has a molecular weight of 347.80 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-chlorophenyl)-morpholin-4-ylmethyl]-1,3-benzodioxol-5-ol is sourced from PubChem (CID 42651183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).