2-hydroperoxy-3-naphthalen-1-yloxy-N-propan-2-ylpropan-1-amine;hydrochloride

C16H22ClNO3 — CID 90469824

IUPAC2-hydroperoxy-3-naphthalen-1-yloxy-N-propan-2-ylpropan-1-amine;hydrochloride
SMILESCC(C)NCC(COc1cccc2ccccc12)OO.Cl
InChIInChI=1S/C16H21NO3.ClH/c1-12(2)17-10-14(20-18)11-19-16-9-5-7-13-6-3-4-8-15(13)16;/h3-9,12,14,17-18H,10-11H2,1-2H3;1H
InChIKeyXLFJPROIZVOSAM-UHFFFAOYSA-N
MW311.81 g/mol
LogP3.50
Rot. Bonds7

About 2-hydroperoxy-3-naphthalen-1-yloxy-N-propan-2-ylpropan-1-amine;hydrochloride

2-hydroperoxy-3-naphthalen-1-yloxy-N-propan-2-ylpropan-1-amine;hydrochloride (PubChem CID 90469824) has the molecular formula C16H22ClNO3 and a molecular weight of 311.81 g/mol. Its IUPAC name is 2-hydroperoxy-3-naphthalen-1-yloxy-N-propan-2-ylpropan-1-amine;hydrochloride.

Molecular Properties

Compound Name2-hydroperoxy-3-naphthalen-1-yloxy-N-propan-2-ylpropan-1-amine;hydrochloride
PubChem CID90469824
Molecular FormulaC16H22ClNO3
Molecular Weight311.81 g/mol
Exact Mass311.13
IUPAC Name2-hydroperoxy-3-naphthalen-1-yloxy-N-propan-2-ylpropan-1-amine;hydrochloride
SMILESCC(C)NCC(COc1cccc2ccccc12)OO.Cl
InChIInChI=1S/C16H21NO3.ClH/c1-12(2)17-10-14(20-18)11-19-16-9-5-7-13-6-3-4-8-15(13)16;/h3-9,12,14,17-18H,10-11H2,1-2H3;1H
InChIKeyXLFJPROIZVOSAM-UHFFFAOYSA-N
XLogP3.50
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol;dihydrochloride
CID 23615940
[(2R)-1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-yl] acetate
CID 11077480
[(2R)-1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-yl] hydrogen sulfate
CID 14647133
sodium;hydride;1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol;hydrochloride
CID 173252787
ethanol;1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol
CID 174932203
1-(1-chloro-3-naphthalen-1-yloxypropan-2-yl)oxy-3-(propan-2-ylamino)propan-2-ol;hydrochloride
CID 172990289
1-naphthalen-1-yloxy-3-(propan-2-ylamino)propane-2-thiol
CID 142421207
1-naphthalen-1-yloxy-4-(propan-2-ylamino)butan-2-ol;hydrochloride
CID 13120361
2-deuterio-1-naphthalen-1-yloxy-3-(1,1,1-trideuteriopropan-2-ylamino)propan-2-ol
CID 25143740
[1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-yl] 4-acetyl-4-nitroso-5-oxohexanoate
CID 18710680
2-[(5-methyl-1-naphthalen-1-yloxyhexan-2-yl)disulfanyl]-3-naphthalen-1-yloxy-N-propan-2-ylpropan-1-amine
CID 162023104
sodium (3R,5R,6S)-3,4,5-trihydroxy-6-[1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-yl]oxyoxane-2-carboxylate
CID 45040288

Frequently Asked Questions

What is the IUPAC name of 2-hydroperoxy-3-naphthalen-1-yloxy-N-propan-2-ylpropan-1-amine;hydrochloride?
The IUPAC name of 2-hydroperoxy-3-naphthalen-1-yloxy-N-propan-2-ylpropan-1-amine;hydrochloride (CID 90469824) is 2-hydroperoxy-3-naphthalen-1-yloxy-N-propan-2-ylpropan-1-amine;hydrochloride.
What is the SMILES notation for 2-hydroperoxy-3-naphthalen-1-yloxy-N-propan-2-ylpropan-1-amine;hydrochloride?
The canonical SMILES for 2-hydroperoxy-3-naphthalen-1-yloxy-N-propan-2-ylpropan-1-amine;hydrochloride is CC(C)NCC(COc1cccc2ccccc12)OO.Cl.
What is the InChIKey of 2-hydroperoxy-3-naphthalen-1-yloxy-N-propan-2-ylpropan-1-amine;hydrochloride?
The InChIKey is XLFJPROIZVOSAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3.ClH/c1-12(2)17-10-14(20-18)11-19-16-9-5-7-13-6-3-4-8-15(13)16;/h3-9,12,14,17-18H,10-11H2,1-2H3;1H.
What are the key properties of 2-hydroperoxy-3-naphthalen-1-yloxy-N-propan-2-ylpropan-1-amine;hydrochloride?
2-hydroperoxy-3-naphthalen-1-yloxy-N-propan-2-ylpropan-1-amine;hydrochloride has a molecular weight of 311.81 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroperoxy-3-naphthalen-1-yloxy-N-propan-2-ylpropan-1-amine;hydrochloride is sourced from PubChem (CID 90469824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).