3-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-1,3-dioxoisoindol-2-yl]propyl nitrate

C18H25N3O7 — CID 70470728

IUPAC3-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-1,3-dioxoisoindol-2-yl]propyl nitrate
SMILESCC(C)(C)NCC(O)COc1cccc2c1C(=O)N(CCCO[N+](=O)[O-])C2=O
InChIInChI=1S/C18H25N3O7/c1-18(2,3)19-10-12(22)11-27-14-7-4-6-13-15(14)17(24)20(16(13)23)8-5-9-28-21(25)26/h4,6-7,12,19,22H,5,8-11H2,1-3H3
InChIKeyNOEKRPVYJFICER-UHFFFAOYSA-N
MW395.41 g/mol
LogP1.01
Rot. Bonds10

About 3-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-1,3-dioxoisoindol-2-yl]propyl nitrate

3-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-1,3-dioxoisoindol-2-yl]propyl nitrate (PubChem CID 70470728) has the molecular formula C18H25N3O7 and a molecular weight of 395.41 g/mol. Its IUPAC name is 3-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-1,3-dioxoisoindol-2-yl]propyl nitrate.

Molecular Properties

Compound Name3-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-1,3-dioxoisoindol-2-yl]propyl nitrate
PubChem CID70470728
Molecular FormulaC18H25N3O7
Molecular Weight395.41 g/mol
Exact Mass395.17
IUPAC Name3-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-1,3-dioxoisoindol-2-yl]propyl nitrate
SMILESCC(C)(C)NCC(O)COc1cccc2c1C(=O)N(CCCO[N+](=O)[O-])C2=O
InChIInChI=1S/C18H25N3O7/c1-18(2,3)19-10-12(22)11-27-14-7-4-6-13-15(14)17(24)20(16(13)23)8-5-9-28-21(25)26/h4,6-7,12,19,22H,5,8-11H2,1-3H3
InChIKeyNOEKRPVYJFICER-UHFFFAOYSA-N
XLogP1.01
TPSA131.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[3-(tert-butylamino)-2-hydroxypropoxy]phenoxy]ethyl nitrate
CID 13376596
1-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]anthracene-9,10-dione
CID 97356918
1-(tert-butylamino)-3-(2-nitrophenoxy)propan-2-ol
CID 14689265
2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenoxy]ethyl nitrate
CID 12848700
[5-[[2-[[2-hydroxy-3-[(3-oxo-1,2-dihydroinden-4-yl)oxy]propyl]amino]-2-methylpropyl]amino]-5-oxopentyl] nitrate
CID 70399573
1-(tert-butylamino)-3-[(2-nitro-3-pyridinyl)oxy]propan-2-ol
CID 115475954
3-[2-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-1H-pyridazin-6-one
CID 21246134
2-[2-[3-(tert-butylamino)-2-hydroxypropoxy]phenoxy]acetamide
CID 10424650
methyl 2-[3-(tert-butylamino)-2-hydroxypropoxy]benzoate
CID 13040879
(2R)-1-(tert-butylamino)-3-(2-methylphenoxy)propan-2-ol
CID 27319600
3-[5-(3-amino-2-hydroxy-4-methylpentoxy)-1,3-dioxoisoindol-2-yl]propyl nitrate
CID 70470250
1-(tert-butylamino)-3-(2,3-difluorophenoxy)propan-2-ol
CID 115476114

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-1,3-dioxoisoindol-2-yl]propyl nitrate?
The IUPAC name of 3-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-1,3-dioxoisoindol-2-yl]propyl nitrate (CID 70470728) is 3-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-1,3-dioxoisoindol-2-yl]propyl nitrate.
What is the SMILES notation for 3-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-1,3-dioxoisoindol-2-yl]propyl nitrate?
The canonical SMILES for 3-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-1,3-dioxoisoindol-2-yl]propyl nitrate is CC(C)(C)NCC(O)COc1cccc2c1C(=O)N(CCCO[N+](=O)[O-])C2=O.
What is the InChIKey of 3-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-1,3-dioxoisoindol-2-yl]propyl nitrate?
The InChIKey is NOEKRPVYJFICER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O7/c1-18(2,3)19-10-12(22)11-27-14-7-4-6-13-15(14)17(24)20(16(13)23)8-5-9-28-21(25)26/h4,6-7,12,19,22H,5,8-11H2,1-3H3.
What are the key properties of 3-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-1,3-dioxoisoindol-2-yl]propyl nitrate?
3-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-1,3-dioxoisoindol-2-yl]propyl nitrate has a molecular weight of 395.41 g/mol, XLogP of 1.01, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-1,3-dioxoisoindol-2-yl]propyl nitrate is sourced from PubChem (CID 70470728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).