4-[3-(tert-butylamino)-2-hydroxypropoxy]-2-methylsulfonylphenol

C14H23NO5S — CID 13300927

IUPAC4-[3-(tert-butylamino)-2-hydroxypropoxy]-2-methylsulfonylphenol
SMILESCC(C)(C)NCC(O)COc1ccc(O)c(S(C)(=O)=O)c1
InChIInChI=1S/C14H23NO5S/c1-14(2,3)15-8-10(16)9-20-11-5-6-12(17)13(7-11)21(4,18)19/h5-7,10,15-17H,8-9H2,1-4H3
InChIKeyWMEICIKEBUWUKH-UHFFFAOYSA-N
MW317.41 g/mol
LogP0.92
Rot. Bonds6

About 4-[3-(tert-butylamino)-2-hydroxypropoxy]-2-methylsulfonylphenol

4-[3-(tert-butylamino)-2-hydroxypropoxy]-2-methylsulfonylphenol (PubChem CID 13300927) has the molecular formula C14H23NO5S and a molecular weight of 317.41 g/mol. Its IUPAC name is 4-[3-(tert-butylamino)-2-hydroxypropoxy]-2-methylsulfonylphenol.

Molecular Properties

Compound Name4-[3-(tert-butylamino)-2-hydroxypropoxy]-2-methylsulfonylphenol
PubChem CID13300927
Molecular FormulaC14H23NO5S
Molecular Weight317.41 g/mol
Exact Mass317.13
IUPAC Name4-[3-(tert-butylamino)-2-hydroxypropoxy]-2-methylsulfonylphenol
SMILESCC(C)(C)NCC(O)COc1ccc(O)c(S(C)(=O)=O)c1
InChIInChI=1S/C14H23NO5S/c1-14(2,3)15-8-10(16)9-20-11-5-6-12(17)13(7-11)21(4,18)19/h5-7,10,15-17H,8-9H2,1-4H3
InChIKeyWMEICIKEBUWUKH-UHFFFAOYSA-N
XLogP0.92
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-(tert-butylamino)-3-naphthalen-2-yloxypropan-2-ol
CID 2769824
(2R)-1-(tert-butylamino)-3-(4-ethylphenoxy)propan-2-ol
CID 787572
(2S)-1-(tert-butylamino)-3-(4-ethylphenoxy)propan-2-ol
CID 787574
1-(tert-butylamino)-3-(3-chloro-4-fluorophenoxy)propan-2-ol
CID 115476132
(2S)-1-(tert-butylamino)-3-(4-iodophenoxy)propan-2-ol
CID 101075385
1-(tert-butylamino)-3-(4-chloro-3-methylphenoxy)propan-2-ol;hydrochloride
CID 2770422
(2S)-1-(tert-butylamino)-3-(3,5-dimethylphenoxy)propan-2-ol
CID 780164
2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenoxy]ethyl nitrate
CID 12848700
1-(tert-butylamino)-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
CID 115475984
4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile
CID 93381232
4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-fluorobenzene-1,2-diol
CID 559929
6-[3-(tert-butylamino)-2-hydroxypropoxy]-2,2-dimethyl-3,4-dihydronaphthalen-1-one;hydrochloride
CID 117068918

Frequently Asked Questions

What is the IUPAC name of 4-[3-(tert-butylamino)-2-hydroxypropoxy]-2-methylsulfonylphenol?
The IUPAC name of 4-[3-(tert-butylamino)-2-hydroxypropoxy]-2-methylsulfonylphenol (CID 13300927) is 4-[3-(tert-butylamino)-2-hydroxypropoxy]-2-methylsulfonylphenol.
What is the SMILES notation for 4-[3-(tert-butylamino)-2-hydroxypropoxy]-2-methylsulfonylphenol?
The canonical SMILES for 4-[3-(tert-butylamino)-2-hydroxypropoxy]-2-methylsulfonylphenol is CC(C)(C)NCC(O)COc1ccc(O)c(S(C)(=O)=O)c1.
What is the InChIKey of 4-[3-(tert-butylamino)-2-hydroxypropoxy]-2-methylsulfonylphenol?
The InChIKey is WMEICIKEBUWUKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO5S/c1-14(2,3)15-8-10(16)9-20-11-5-6-12(17)13(7-11)21(4,18)19/h5-7,10,15-17H,8-9H2,1-4H3.
What are the key properties of 4-[3-(tert-butylamino)-2-hydroxypropoxy]-2-methylsulfonylphenol?
4-[3-(tert-butylamino)-2-hydroxypropoxy]-2-methylsulfonylphenol has a molecular weight of 317.41 g/mol, XLogP of 0.92, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(tert-butylamino)-2-hydroxypropoxy]-2-methylsulfonylphenol is sourced from PubChem (CID 13300927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).