[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl-[(2R)-2-hydroxy-3-phenoxypropyl]azanium

C19H24NO3+ — CID 7352957

IUPAC[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl-[(2R)-2-hydroxy-3-phenoxypropyl]azanium
SMILESO[C@H](C[NH2+]C[C@@H]1OCCc2ccccc21)COc1ccccc1
InChIInChI=1S/C19H23NO3/c21-16(14-23-17-7-2-1-3-8-17)12-20-13-19-18-9-5-4-6-15(18)10-11-22-19/h1-9,16,19-21H,10-14H2/p+1/t16-,19+/m1/s1
InChIKeyDOMDGVSFKLBTOO-APWZRJJASA-O
MW314.40 g/mol
LogP1.30
Rot. Bonds7

About [(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl-[(2R)-2-hydroxy-3-phenoxypropyl]azanium

[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl-[(2R)-2-hydroxy-3-phenoxypropyl]azanium (PubChem CID 7352957) has the molecular formula C19H24NO3+ and a molecular weight of 314.40 g/mol. Its IUPAC name is [(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl-[(2R)-2-hydroxy-3-phenoxypropyl]azanium.

Molecular Properties

Compound Name[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl-[(2R)-2-hydroxy-3-phenoxypropyl]azanium
PubChem CID7352957
Molecular FormulaC19H24NO3+
Molecular Weight314.40 g/mol
Exact Mass314.18
IUPAC Name[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl-[(2R)-2-hydroxy-3-phenoxypropyl]azanium
SMILESO[C@H](C[NH2+]C[C@@H]1OCCc2ccccc21)COc1ccccc1
InChIInChI=1S/C19H23NO3/c21-16(14-23-17-7-2-1-3-8-17)12-20-13-19-18-9-5-4-6-15(18)10-11-22-19/h1-9,16,19-21H,10-14H2/p+1/t16-,19+/m1/s1
InChIKeyDOMDGVSFKLBTOO-APWZRJJASA-O
XLogP1.30
TPSA55.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.40
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl-[(2R)-2-hydroxy-3-phenoxypropyl]azanium with MolForge

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Related Compounds

(2S)-1-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methylamino]-3-phenoxypropan-2-ol
CID 911090
3,4-dihydro-1H-isochromen-1-ylmethyl(2-methylprop-2-enyl)azanium
CID 5220641
[(2R)-2-hydroxy-3-[4-[(2R)-2-hydroxy-3-[[(2S)-oxolan-2-yl]methylazaniumyl]propoxy]phenoxy]propyl]-[[(2S)-oxolan-2-yl]methyl]azanium
CID 7127778
(2R)-2-(3,4-dihydro-1H-isochromen-1-ylmethoxy)propanoic acid
CID 104875344
2-cyanoethyl-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]azanium
CID 2055611
3-(3,4-dihydro-1H-isochromen-1-ylmethylsulfanyl)propane-1,2-diol
CID 79683414
1-(3,4-dihydro-1H-isochromen-1-yl)-4-ethoxybutan-2-ol
CID 114983995
[(1R)-3,4-dihydro-1H-isochromen-1-yl]methanethiol
CID 129369937
[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl-[(2S)-2-hydroxy-3-phenoxypropyl]azanium
CID 7024099
6-(3,4-dihydro-1H-isochromen-1-yl)-2-methylhexan-3-ol
CID 64514645
2-(3,4-dihydro-1H-isochromen-1-yl)-1-(oxolan-2-yl)ethanol
CID 65331476
1-(3,4-dihydro-1H-isochromen-1-ylmethylamino)-4-methylpentan-2-ol
CID 107152683

Frequently Asked Questions

What is the IUPAC name of [(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl-[(2R)-2-hydroxy-3-phenoxypropyl]azanium?
The IUPAC name of [(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl-[(2R)-2-hydroxy-3-phenoxypropyl]azanium (CID 7352957) is [(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl-[(2R)-2-hydroxy-3-phenoxypropyl]azanium.
What is the SMILES notation for [(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl-[(2R)-2-hydroxy-3-phenoxypropyl]azanium?
The canonical SMILES for [(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl-[(2R)-2-hydroxy-3-phenoxypropyl]azanium is O[C@H](C[NH2+]C[C@@H]1OCCc2ccccc21)COc1ccccc1.
What is the InChIKey of [(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl-[(2R)-2-hydroxy-3-phenoxypropyl]azanium?
The InChIKey is DOMDGVSFKLBTOO-APWZRJJASA-O. The full InChI is InChI=1S/C19H23NO3/c21-16(14-23-17-7-2-1-3-8-17)12-20-13-19-18-9-5-4-6-15(18)10-11-22-19/h1-9,16,19-21H,10-14H2/p+1/t16-,19+/m1/s1.
What are the key properties of [(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl-[(2R)-2-hydroxy-3-phenoxypropyl]azanium?
[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl-[(2R)-2-hydroxy-3-phenoxypropyl]azanium has a molecular weight of 314.40 g/mol, XLogP of 1.30, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl-[(2R)-2-hydroxy-3-phenoxypropyl]azanium is sourced from PubChem (CID 7352957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).