[3-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methyl nitrate

C13H20N2O5 — CID 13376602

IUPAC[3-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methyl nitrate
SMILESCC(C)NCC(O)COc1cccc(CO[N+](=O)[O-])c1
InChIInChI=1S/C13H20N2O5/c1-10(2)14-7-12(16)9-19-13-5-3-4-11(6-13)8-20-15(17)18/h3-6,10,12,14,16H,7-9H2,1-2H3
InChIKeyLFSGVWJKBWYRPU-UHFFFAOYSA-N
MW284.31 g/mol
LogP1.13
Rot. Bonds9

About [3-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methyl nitrate

[3-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methyl nitrate (PubChem CID 13376602) has the molecular formula C13H20N2O5 and a molecular weight of 284.31 g/mol. Its IUPAC name is [3-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methyl nitrate.

Molecular Properties

Compound Name[3-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methyl nitrate
PubChem CID13376602
Molecular FormulaC13H20N2O5
Molecular Weight284.31 g/mol
Exact Mass284.14
IUPAC Name[3-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methyl nitrate
SMILESCC(C)NCC(O)COc1cccc(CO[N+](=O)[O-])c1
InChIInChI=1S/C13H20N2O5/c1-10(2)14-7-12(16)9-19-13-5-3-4-11(6-13)8-20-15(17)18/h3-6,10,12,14,16H,7-9H2,1-2H3
InChIKeyLFSGVWJKBWYRPU-UHFFFAOYSA-N
XLogP1.13
TPSA93.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

1-(3-iodophenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 14099143
(2R)-1-phenoxy-3-(propan-2-ylamino)propan-2-ol
CID 843464
2-[[6-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2-pyridinyl]oxy]ethyl nitrate
CID 13376622
2-[2-hydroxy-5-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenol
CID 101042913
1-(3,4-dimethoxyphenyl)-3-[3-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propan-1-one
CID 14369274
3-[[2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetyl]-methylamino]propyl nitrate
CID 70353614
4-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenol
CID 6328341
1-[[(1S)-1-cyclopentylethyl]amino]-3-(3-ethylphenoxy)propan-2-ol
CID 81389982
N-[3-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-N-propylcarbamate
CID 57346235
1-[4-[[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 44537247
1-[3-(methoxymethyl)phenoxy]-3-(propylamino)propan-2-ol
CID 63986764
(2S)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-3-(3-nitrophenoxy)propan-2-ol
CID 8009094

Frequently Asked Questions

What is the IUPAC name of [3-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methyl nitrate?
The IUPAC name of [3-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methyl nitrate (CID 13376602) is [3-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methyl nitrate.
What is the SMILES notation for [3-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methyl nitrate?
The canonical SMILES for [3-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methyl nitrate is CC(C)NCC(O)COc1cccc(CO[N+](=O)[O-])c1.
What is the InChIKey of [3-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methyl nitrate?
The InChIKey is LFSGVWJKBWYRPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O5/c1-10(2)14-7-12(16)9-19-13-5-3-4-11(6-13)8-20-15(17)18/h3-6,10,12,14,16H,7-9H2,1-2H3.
What are the key properties of [3-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methyl nitrate?
[3-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methyl nitrate has a molecular weight of 284.31 g/mol, XLogP of 1.13, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methyl nitrate is sourced from PubChem (CID 13376602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).