1-(3-benzylmorpholin-4-yl)butyl nitrate

C15H22N2O4 — CID 54229546

IUPAC1-(3-benzylmorpholin-4-yl)butyl nitrate
SMILESCCCC(O[N+](=O)[O-])N1CCOCC1Cc1ccccc1
InChIInChI=1S/C15H22N2O4/c1-2-6-15(21-17(18)19)16-9-10-20-12-14(16)11-13-7-4-3-5-8-13/h3-5,7-8,14-15H,2,6,9-12H2,1H3
InChIKeyQIGQBYRTBVBQNC-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.26
Rot. Bonds7

About 1-(3-benzylmorpholin-4-yl)butyl nitrate

1-(3-benzylmorpholin-4-yl)butyl nitrate (PubChem CID 54229546) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is 1-(3-benzylmorpholin-4-yl)butyl nitrate.

Molecular Properties

Compound Name1-(3-benzylmorpholin-4-yl)butyl nitrate
PubChem CID54229546
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name1-(3-benzylmorpholin-4-yl)butyl nitrate
SMILESCCCC(O[N+](=O)[O-])N1CCOCC1Cc1ccccc1
InChIInChI=1S/C15H22N2O4/c1-2-6-15(21-17(18)19)16-9-10-20-12-14(16)11-13-7-4-3-5-8-13/h3-5,7-8,14-15H,2,6,9-12H2,1H3
InChIKeyQIGQBYRTBVBQNC-UHFFFAOYSA-N
XLogP2.26
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-benzylmorpholine-4-carboxylate
CID 110749949
3-benzyl-4-methylmorpholine;ethane
CID 168940239
3-benzyl-4-propylsulfonylmorpholine
CID 110749966
1-(3-benzylmorpholin-4-yl)-3-methylbutan-1-one
CID 110749916
(3R)-3-benzyl-4-tert-butylmorpholine
CID 138601634
(3S)-3-benzyl-N-(4-nitrophenyl)morpholine-4-carboxamide
CID 99814447
2-[(3S)-3-benzylmorpholin-4-yl]ethanol
CID 175622792
1-[(4S)-4-benzyl-1,3-oxazolidin-3-yl]butan-1-one
CID 102507909
4-[(3R)-3-benzylmorpholin-4-yl]-N-methyl-3-nitrobenzamide
CID 97221905
1-[(3S)-3-benzylmorpholin-4-yl]prop-2-en-1-one
CID 14320533
3,5-dibenzylmorpholine-4-carboxylic acid
CID 174864328
1-(3-benzylmorpholin-4-yl)-5-phenylpent-4-en-1-one
CID 123193193

Frequently Asked Questions

What is the IUPAC name of 1-(3-benzylmorpholin-4-yl)butyl nitrate?
The IUPAC name of 1-(3-benzylmorpholin-4-yl)butyl nitrate (CID 54229546) is 1-(3-benzylmorpholin-4-yl)butyl nitrate.
What is the SMILES notation for 1-(3-benzylmorpholin-4-yl)butyl nitrate?
The canonical SMILES for 1-(3-benzylmorpholin-4-yl)butyl nitrate is CCCC(O[N+](=O)[O-])N1CCOCC1Cc1ccccc1.
What is the InChIKey of 1-(3-benzylmorpholin-4-yl)butyl nitrate?
The InChIKey is QIGQBYRTBVBQNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-2-6-15(21-17(18)19)16-9-10-20-12-14(16)11-13-7-4-3-5-8-13/h3-5,7-8,14-15H,2,6,9-12H2,1H3.
What are the key properties of 1-(3-benzylmorpholin-4-yl)butyl nitrate?
1-(3-benzylmorpholin-4-yl)butyl nitrate has a molecular weight of 294.35 g/mol, XLogP of 2.26, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-benzylmorpholin-4-yl)butyl nitrate is sourced from PubChem (CID 54229546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).