(1S)-2-(tert-butylamino)-1-[3-(hydroxymethyl)-4-methoxyphenyl]ethanol

C14H23NO3 — CID 125479745

IUPAC(1S)-2-(tert-butylamino)-1-[3-(hydroxymethyl)-4-methoxyphenyl]ethanol
SMILESCOc1ccc([C@H](O)CNC(C)(C)C)cc1CO
InChIInChI=1S/C14H23NO3/c1-14(2,3)15-8-12(17)10-5-6-13(18-4)11(7-10)9-16/h5-7,12,15-17H,8-9H2,1-4H3/t12-/m1/s1
InChIKeyNCTXKRKMPBIVKO-GFCCVEGCSA-N
MW253.34 g/mol
LogP1.61
Rot. Bonds5

About (1S)-2-(tert-butylamino)-1-[3-(hydroxymethyl)-4-methoxyphenyl]ethanol

(1S)-2-(tert-butylamino)-1-[3-(hydroxymethyl)-4-methoxyphenyl]ethanol (PubChem CID 125479745) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is (1S)-2-(tert-butylamino)-1-[3-(hydroxymethyl)-4-methoxyphenyl]ethanol.

Molecular Properties

Compound Name(1S)-2-(tert-butylamino)-1-[3-(hydroxymethyl)-4-methoxyphenyl]ethanol
PubChem CID125479745
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Name(1S)-2-(tert-butylamino)-1-[3-(hydroxymethyl)-4-methoxyphenyl]ethanol
SMILESCOc1ccc([C@H](O)CNC(C)(C)C)cc1CO
InChIInChI=1S/C14H23NO3/c1-14(2,3)15-8-12(17)10-5-6-13(18-4)11(7-10)9-16/h5-7,12,15-17H,8-9H2,1-4H3/t12-/m1/s1
InChIKeyNCTXKRKMPBIVKO-GFCCVEGCSA-N
XLogP1.61
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(1R)-2-(tert-butylamino)-1-[3-(hydroxymethyl)-4-methoxyphenyl]ethanol
CID 125479748
[4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenoxy]boronic acid
CID 42644902
[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenyl] hydrogen sulfate
CID 46780103
4-[2-(tert-butylamino)-1-hydroxyethyl]-2-methoxyphenol
CID 58461759
[4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenoxy]-phenylborinic acid
CID 46946265
4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol;ethanol
CID 174929036
4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol;methanesulfonic acid
CID 75950939
4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol;methanesulfonic acid
CID 52911505
4-[2-[[5-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxyphenyl]methoxy]-1-hydroxyethyl]-2-(hydroxymethyl)phenol
CID 171380564
2-(tert-butylamino)-1-(2-methoxy-5-methylphenyl)ethanol
CID 60901325
1-[4-amino-3-(aminomethyl)phenyl]-2-(tert-butylamino)ethanol
CID 172782113
4-[(1S)-2-(tert-butylamino)-1-hydroxyethyl]benzene-1,2-diol
CID 24994231

Frequently Asked Questions

What is the IUPAC name of (1S)-2-(tert-butylamino)-1-[3-(hydroxymethyl)-4-methoxyphenyl]ethanol?
The IUPAC name of (1S)-2-(tert-butylamino)-1-[3-(hydroxymethyl)-4-methoxyphenyl]ethanol (CID 125479745) is (1S)-2-(tert-butylamino)-1-[3-(hydroxymethyl)-4-methoxyphenyl]ethanol.
What is the SMILES notation for (1S)-2-(tert-butylamino)-1-[3-(hydroxymethyl)-4-methoxyphenyl]ethanol?
The canonical SMILES for (1S)-2-(tert-butylamino)-1-[3-(hydroxymethyl)-4-methoxyphenyl]ethanol is COc1ccc([C@H](O)CNC(C)(C)C)cc1CO.
What is the InChIKey of (1S)-2-(tert-butylamino)-1-[3-(hydroxymethyl)-4-methoxyphenyl]ethanol?
The InChIKey is NCTXKRKMPBIVKO-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H23NO3/c1-14(2,3)15-8-12(17)10-5-6-13(18-4)11(7-10)9-16/h5-7,12,15-17H,8-9H2,1-4H3/t12-/m1/s1.
What are the key properties of (1S)-2-(tert-butylamino)-1-[3-(hydroxymethyl)-4-methoxyphenyl]ethanol?
(1S)-2-(tert-butylamino)-1-[3-(hydroxymethyl)-4-methoxyphenyl]ethanol has a molecular weight of 253.34 g/mol, XLogP of 1.61, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-(tert-butylamino)-1-[3-(hydroxymethyl)-4-methoxyphenyl]ethanol is sourced from PubChem (CID 125479745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).