(2S)-1-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methylamino]-3-phenoxypropan-2-ol

C19H23NO3 — CID 911090

IUPAC(2S)-1-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methylamino]-3-phenoxypropan-2-ol
SMILESO[C@@H](CNC[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/t16-,19-/m0/s1
InChIKeyDOMDGVSFKLBTOO-LPHOPBHVSA-N
MW313.40 g/mol
LogP2.33
Rot. Bonds7

About (2S)-1-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methylamino]-3-phenoxypropan-2-ol

(2S)-1-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methylamino]-3-phenoxypropan-2-ol (PubChem CID 911090) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is (2S)-1-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methylamino]-3-phenoxypropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methylamino]-3-phenoxypropan-2-ol
PubChem CID911090
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Name(2S)-1-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methylamino]-3-phenoxypropan-2-ol
SMILESO[C@@H](CNC[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/t16-,19-/m0/s1
InChIKeyDOMDGVSFKLBTOO-LPHOPBHVSA-N
XLogP2.33
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-1-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methylamino]-3-phenoxypropan-2-ol with MolForge

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Related Compounds

1-(3,4-dihydro-1H-isochromen-1-ylmethylamino)-4-methylpentan-2-ol
CID 107152683
[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl-[(2R)-2-hydroxy-3-phenoxypropyl]azanium
CID 7352957
(2R)-1-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-phenoxypropan-2-ol
CID 7037801
1-[(2-methylcyclopropyl)methylamino]-3-phenoxypropan-2-ol
CID 113463781
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)prop-2-en-1-amine
CID 15232789
2-(3,4-dihydro-1H-isochromen-1-ylmethylamino)propane-1,3-diol
CID 65314114
3-[(3,4-dihydro-1H-isochromen-1-ylmethylamino)methyl]pentan-3-ol
CID 65111268
1-(3-chlorocyclopentyl)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)methanamine
CID 114146206
1-(3,4-dihydro-1H-isochromen-1-yl)-N-[(3,5-dimethoxyphenyl)methyl]methanamine;hydrochloride
CID 52993220
3-chloro-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-methoxybutan-1-amine
CID 106242380
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)hexan-1-amine
CID 45142695
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-pyrrolidin-1-ylethanamine
CID 558742

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methylamino]-3-phenoxypropan-2-ol?
The IUPAC name of (2S)-1-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methylamino]-3-phenoxypropan-2-ol (CID 911090) is (2S)-1-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methylamino]-3-phenoxypropan-2-ol.
What is the SMILES notation for (2S)-1-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methylamino]-3-phenoxypropan-2-ol?
The canonical SMILES for (2S)-1-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methylamino]-3-phenoxypropan-2-ol is O[C@@H](CNC[C@@H]1OCCc2ccccc21)COc1ccccc1.
What is the InChIKey of (2S)-1-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methylamino]-3-phenoxypropan-2-ol?
The InChIKey is DOMDGVSFKLBTOO-LPHOPBHVSA-N. 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/t16-,19-/m0/s1.
What are the key properties of (2S)-1-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methylamino]-3-phenoxypropan-2-ol?
(2S)-1-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methylamino]-3-phenoxypropan-2-ol has a molecular weight of 313.40 g/mol, XLogP of 2.33, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methylamino]-3-phenoxypropan-2-ol is sourced from PubChem (CID 911090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).