5-[(1S)-1-hydroxy-2-[[(2S)-1-(4-methoxynaphthalen-1-yl)propan-2-yl]amino]ethyl]benzene-1,3-diol

C22H25NO4 — CID 146025810

IUPAC5-[(1S)-1-hydroxy-2-[[(2S)-1-(4-methoxynaphthalen-1-yl)propan-2-yl]amino]ethyl]benzene-1,3-diol
SMILESCOc1ccc(C[C@H](C)NC[C@@H](O)c2cc(O)cc(O)c2)c2ccccc12
InChIInChI=1S/C22H25NO4/c1-14(23-13-21(26)16-10-17(24)12-18(25)11-16)9-15-7-8-22(27-2)20-6-4-3-5-19(15)20/h3-8,10-12,14,21,23-26H,9,13H2,1-2H3/t14-,21+/m0/s1
InChIKeyMLQLUFQBFMFXJO-LHSJRXKWSA-N
MW367.45 g/mol
LogP3.51
Rot. Bonds7

About 5-[(1S)-1-hydroxy-2-[[(2S)-1-(4-methoxynaphthalen-1-yl)propan-2-yl]amino]ethyl]benzene-1,3-diol

5-[(1S)-1-hydroxy-2-[[(2S)-1-(4-methoxynaphthalen-1-yl)propan-2-yl]amino]ethyl]benzene-1,3-diol (PubChem CID 146025810) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is 5-[(1S)-1-hydroxy-2-[[(2S)-1-(4-methoxynaphthalen-1-yl)propan-2-yl]amino]ethyl]benzene-1,3-diol.

Molecular Properties

Compound Name5-[(1S)-1-hydroxy-2-[[(2S)-1-(4-methoxynaphthalen-1-yl)propan-2-yl]amino]ethyl]benzene-1,3-diol
PubChem CID146025810
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Name5-[(1S)-1-hydroxy-2-[[(2S)-1-(4-methoxynaphthalen-1-yl)propan-2-yl]amino]ethyl]benzene-1,3-diol
SMILESCOc1ccc(C[C@H](C)NC[C@@H](O)c2cc(O)cc(O)c2)c2ccccc12
InChIInChI=1S/C22H25NO4/c1-14(23-13-21(26)16-10-17(24)12-18(25)11-16)9-15-7-8-22(27-2)20-6-4-3-5-19(15)20/h3-8,10-12,14,21,23-26H,9,13H2,1-2H3/t14-,21+/m0/s1
InChIKeyMLQLUFQBFMFXJO-LHSJRXKWSA-N
XLogP3.51
TPSA81.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(1S)-1-hydroxy-2-[[(2R)-1-naphthalen-1-ylpropan-2-yl]amino]ethyl]benzene-1,3-diol
CID 16736096
3-[1-hydroxy-2-[1-(4-methylnaphthalen-1-yl)propan-2-ylamino]ethyl]phenol
CID 129056709
4-[2-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]propyl]naphthalen-1-ol
CID 163749959
but-2-enedioic acid;5-[(1S)-1-hydroxy-2-[[(2S)-1-naphthalen-1-ylpropan-2-yl]amino]ethyl]benzene-1,3-diol
CID 67538447
but-2-enedioic acid;5-[(1S)-1-hydroxy-2-[[(2R)-1-naphthalen-1-ylpropan-2-yl]amino]ethyl]benzene-1,3-diol
CID 67539129
4-[1-hydroxy-2-[1-(4-methylnaphthalen-1-yl)propan-2-ylamino]ethyl]benzene-1,2-diol
CID 129056721
(1R)-2-[1-(2-methoxyphenyl)propan-2-ylamino]-1-(4-methylphenyl)ethanol
CID 70006145
2-[1-(2-methoxyphenyl)propan-2-ylamino]-1-thiophen-3-ylethanol
CID 103785255
5-[1-hydroxy-2-[1-(4-hydroxyphenyl)propan-2-ylamino]ethyl]benzene-1,3-diol;5-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,3-diol
CID 90002784
5-[2-[1-(4-aminophenyl)propan-2-ylamino]-1-hydroxyethyl]benzene-1,3-diol
CID 67537362
5-[(1S)-2-[[(2R)-1-(3-aminophenyl)propan-2-yl]amino]-1-hydroxyethyl]benzene-1,3-diol
CID 123133226
2-[1-hydroxy-2-[1-(3,4,5-trimethoxyphenyl)propan-2-ylamino]ethyl]phenol
CID 67934224

Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1-hydroxy-2-[[(2S)-1-(4-methoxynaphthalen-1-yl)propan-2-yl]amino]ethyl]benzene-1,3-diol?
The IUPAC name of 5-[(1S)-1-hydroxy-2-[[(2S)-1-(4-methoxynaphthalen-1-yl)propan-2-yl]amino]ethyl]benzene-1,3-diol (CID 146025810) is 5-[(1S)-1-hydroxy-2-[[(2S)-1-(4-methoxynaphthalen-1-yl)propan-2-yl]amino]ethyl]benzene-1,3-diol.
What is the SMILES notation for 5-[(1S)-1-hydroxy-2-[[(2S)-1-(4-methoxynaphthalen-1-yl)propan-2-yl]amino]ethyl]benzene-1,3-diol?
The canonical SMILES for 5-[(1S)-1-hydroxy-2-[[(2S)-1-(4-methoxynaphthalen-1-yl)propan-2-yl]amino]ethyl]benzene-1,3-diol is COc1ccc(C[C@H](C)NC[C@@H](O)c2cc(O)cc(O)c2)c2ccccc12.
What is the InChIKey of 5-[(1S)-1-hydroxy-2-[[(2S)-1-(4-methoxynaphthalen-1-yl)propan-2-yl]amino]ethyl]benzene-1,3-diol?
The InChIKey is MLQLUFQBFMFXJO-LHSJRXKWSA-N. The full InChI is InChI=1S/C22H25NO4/c1-14(23-13-21(26)16-10-17(24)12-18(25)11-16)9-15-7-8-22(27-2)20-6-4-3-5-19(15)20/h3-8,10-12,14,21,23-26H,9,13H2,1-2H3/t14-,21+/m0/s1.
What are the key properties of 5-[(1S)-1-hydroxy-2-[[(2S)-1-(4-methoxynaphthalen-1-yl)propan-2-yl]amino]ethyl]benzene-1,3-diol?
5-[(1S)-1-hydroxy-2-[[(2S)-1-(4-methoxynaphthalen-1-yl)propan-2-yl]amino]ethyl]benzene-1,3-diol has a molecular weight of 367.45 g/mol, XLogP of 3.51, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-1-hydroxy-2-[[(2S)-1-(4-methoxynaphthalen-1-yl)propan-2-yl]amino]ethyl]benzene-1,3-diol is sourced from PubChem (CID 146025810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).