sodium;bromomethylbenzene;hydride;2-morpholin-4-ylethanol;4-(2-phenylmethoxyethyl)morpholine

C26H40BrN2NaO4 — CID 163933477

IUPACsodium;bromomethylbenzene;hydride;2-morpholin-4-ylethanol;4-(2-phenylmethoxyethyl)morpholine
SMILESBrCc1ccccc1.OCCN1CCOCC1.[H-].[Na+].c1ccc(COCCN2CCOCC2)cc1
InChIInChI=1S/C13H19NO2.C7H7Br.C6H13NO2.Na.H/c1-2-4-13(5-3-1)12-16-11-8-14-6-9-15-10-7-14;8-6-7-4-2-1-3-5-7;8-4-1-7-2-5-9-6-3-7;;/h1-5H,6-12H2;1-5H,6H2;8H,1-6H2;;/q;;;+1;-1
InChIKeyYQRJBZMWJYLOIQ-UHFFFAOYSA-N
MW547.51 g/mol
LogP0.54
Rot. Bonds8

About sodium;bromomethylbenzene;hydride;2-morpholin-4-ylethanol;4-(2-phenylmethoxyethyl)morpholine

sodium;bromomethylbenzene;hydride;2-morpholin-4-ylethanol;4-(2-phenylmethoxyethyl)morpholine (PubChem CID 163933477) has the molecular formula C26H40BrN2NaO4 and a molecular weight of 547.51 g/mol. Its IUPAC name is sodium;bromomethylbenzene;hydride;2-morpholin-4-ylethanol;4-(2-phenylmethoxyethyl)morpholine.

Molecular Properties

Compound Namesodium;bromomethylbenzene;hydride;2-morpholin-4-ylethanol;4-(2-phenylmethoxyethyl)morpholine
PubChem CID163933477
Molecular FormulaC26H40BrN2NaO4
Molecular Weight547.51 g/mol
Exact Mass546.21
IUPAC Namesodium;bromomethylbenzene;hydride;2-morpholin-4-ylethanol;4-(2-phenylmethoxyethyl)morpholine
SMILESBrCc1ccccc1.OCCN1CCOCC1.[H-].[Na+].c1ccc(COCCN2CCOCC2)cc1
InChIInChI=1S/C13H19NO2.C7H7Br.C6H13NO2.Na.H/c1-2-4-13(5-3-1)12-16-11-8-14-6-9-15-10-7-14;8-6-7-4-2-1-3-5-7;8-4-1-7-2-5-9-6-3-7;;/h1-5H,6-12H2;1-5H,6H2;8H,1-6H2;;/q;;;+1;-1
InChIKeyYQRJBZMWJYLOIQ-UHFFFAOYSA-N
XLogP0.54
TPSA54.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.51
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,4-bis(2-phenylmethoxyethyl)piperazine
CID 2973061
1-methyl-4-(2-phenylmethoxyethyl)piperazine
CID 13309119
8-(2-phenylmethoxyethyl)-1,4-dioxa-8-azaspiro[4.5]decane
CID 130536954
1-(2-phenylmethoxyethyl)piperazine;dihydrochloride
CID 154704526
1-[2-[(4-benzylphenyl)methoxy]ethyl]pyrrolidine
CID 10732658
bis(3-[4-(2-phenylmethoxyethyl)piperazin-1-yl]propanoic acid);hydrate
CID 156599366
2-morpholin-4-ylethyl 2-phenylacetate
CID 797103
4-[2-(quinolin-3-ylmethoxy)ethyl]morpholine
CID 59259721
1-(3-morpholin-4-ylpropyl)-2-[3-(2-phenylmethoxyethoxy)propyl]guanidine;hydroiodide
CID 110018535
6-(2-phenylmethoxyethyl)-2-oxa-6-azaspiro[3.3]heptane
CID 170714850
4-(3-phenylmethoxypropyl)-1,3,4-oxathiazinane 3,3-dioxide
CID 70721367
morpholin-4-yl-[5-(2-phenylmethoxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]methanone
CID 131654610

Frequently Asked Questions

What is the IUPAC name of sodium;bromomethylbenzene;hydride;2-morpholin-4-ylethanol;4-(2-phenylmethoxyethyl)morpholine?
The IUPAC name of sodium;bromomethylbenzene;hydride;2-morpholin-4-ylethanol;4-(2-phenylmethoxyethyl)morpholine (CID 163933477) is sodium;bromomethylbenzene;hydride;2-morpholin-4-ylethanol;4-(2-phenylmethoxyethyl)morpholine.
What is the SMILES notation for sodium;bromomethylbenzene;hydride;2-morpholin-4-ylethanol;4-(2-phenylmethoxyethyl)morpholine?
The canonical SMILES for sodium;bromomethylbenzene;hydride;2-morpholin-4-ylethanol;4-(2-phenylmethoxyethyl)morpholine is BrCc1ccccc1.OCCN1CCOCC1.[H-].[Na+].c1ccc(COCCN2CCOCC2)cc1.
What is the InChIKey of sodium;bromomethylbenzene;hydride;2-morpholin-4-ylethanol;4-(2-phenylmethoxyethyl)morpholine?
The InChIKey is YQRJBZMWJYLOIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2.C7H7Br.C6H13NO2.Na.H/c1-2-4-13(5-3-1)12-16-11-8-14-6-9-15-10-7-14;8-6-7-4-2-1-3-5-7;8-4-1-7-2-5-9-6-3-7;;/h1-5H,6-12H2;1-5H,6H2;8H,1-6H2;;/q;;;+1;-1.
What are the key properties of sodium;bromomethylbenzene;hydride;2-morpholin-4-ylethanol;4-(2-phenylmethoxyethyl)morpholine?
sodium;bromomethylbenzene;hydride;2-morpholin-4-ylethanol;4-(2-phenylmethoxyethyl)morpholine has a molecular weight of 547.51 g/mol, XLogP of 0.54, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;bromomethylbenzene;hydride;2-morpholin-4-ylethanol;4-(2-phenylmethoxyethyl)morpholine is sourced from PubChem (CID 163933477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).