1-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]anthracene-9,10-dione

C21H23NO4 — CID 97356918

IUPAC1-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]anthracene-9,10-dione
SMILESCC(C)(C)NC[C@H](O)COc1cccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C21H23NO4/c1-21(2,3)22-11-13(23)12-26-17-10-6-9-16-18(17)20(25)15-8-5-4-7-14(15)19(16)24/h4-10,13,22-23H,11-12H2,1-3H3/t13-/m0/s1
InChIKeyGBTWAPVFXUKHOI-ZDUSSCGKSA-N
MW353.42 g/mol
LogP2.59
Rot. Bonds5

About 1-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]anthracene-9,10-dione

1-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]anthracene-9,10-dione (PubChem CID 97356918) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is 1-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]anthracene-9,10-dione.

Molecular Properties

Compound Name1-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]anthracene-9,10-dione
PubChem CID97356918
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name1-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]anthracene-9,10-dione
SMILESCC(C)(C)NC[C@H](O)COc1cccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C21H23NO4/c1-21(2,3)22-11-13(23)12-26-17-10-6-9-16-18(17)20(25)15-8-5-4-7-14(15)19(16)24/h4-10,13,22-23H,11-12H2,1-3H3/t13-/m0/s1
InChIKeyGBTWAPVFXUKHOI-ZDUSSCGKSA-N
XLogP2.59
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-(tert-butylamino)-3-(2-methylphenoxy)propan-2-ol
CID 27319600
methyl 2-[3-(tert-butylamino)-2-hydroxypropoxy]benzoate
CID 13040879
4-[2-hydroxy-3-(pentan-3-ylamino)propoxy]fluoren-9-one
CID 154145524
3-[2-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-1H-pyridazin-6-one
CID 21246134
1-(tert-butylamino)-3-(2-tert-butylphenoxy)propan-2-ol;hydrochloride
CID 2873516
2-[2-[3-(tert-butylamino)-2-hydroxypropoxy]phenoxy]acetamide
CID 10424650
1-(tert-butylamino)-3-(2,3-difluorophenoxy)propan-2-ol
CID 115476114
1-(tert-butylamino)-3-(2-nitrophenoxy)propan-2-ol
CID 14689265
3-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-1,3-dioxoisoindol-2-yl]propyl nitrate
CID 70470728
1-(tert-butylamino)-3-(3-chloro-2-fluorophenoxy)propan-2-ol
CID 116688883
2-[(2R)-3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile;hydrochloride
CID 76967522
2-[2-[3-(tert-butylamino)-2-hydroxypropoxy]phenoxy]ethyl nitrate
CID 13376596

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]anthracene-9,10-dione?
The IUPAC name of 1-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]anthracene-9,10-dione (CID 97356918) is 1-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]anthracene-9,10-dione.
What is the SMILES notation for 1-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]anthracene-9,10-dione?
The canonical SMILES for 1-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]anthracene-9,10-dione is CC(C)(C)NC[C@H](O)COc1cccc2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 1-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]anthracene-9,10-dione?
The InChIKey is GBTWAPVFXUKHOI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H23NO4/c1-21(2,3)22-11-13(23)12-26-17-10-6-9-16-18(17)20(25)15-8-5-4-7-14(15)19(16)24/h4-10,13,22-23H,11-12H2,1-3H3/t13-/m0/s1.
What are the key properties of 1-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]anthracene-9,10-dione?
1-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]anthracene-9,10-dione has a molecular weight of 353.42 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]anthracene-9,10-dione is sourced from PubChem (CID 97356918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).