(2R)-1-[benzyl(2-hydroxyethyl)amino]-3-(2-tert-butylphenoxy)propan-2-ol

C22H31NO3 — CID 30050572

IUPAC(2R)-1-[benzyl(2-hydroxyethyl)amino]-3-(2-tert-butylphenoxy)propan-2-ol
SMILESCC(C)(C)c1ccccc1OC[C@H](O)CN(CCO)Cc1ccccc1
InChIInChI=1S/C22H31NO3/c1-22(2,3)20-11-7-8-12-21(20)26-17-19(25)16-23(13-14-24)15-18-9-5-4-6-10-18/h4-12,19,24-25H,13-17H2,1-3H3/t19-/m1/s1
InChIKeyQBYIVLSRKSVPKE-LJQANCHMSA-N
MW357.49 g/mol
LogP3.22
Rot. Bonds9

About (2R)-1-[benzyl(2-hydroxyethyl)amino]-3-(2-tert-butylphenoxy)propan-2-ol

(2R)-1-[benzyl(2-hydroxyethyl)amino]-3-(2-tert-butylphenoxy)propan-2-ol (PubChem CID 30050572) has the molecular formula C22H31NO3 and a molecular weight of 357.49 g/mol. Its IUPAC name is (2R)-1-[benzyl(2-hydroxyethyl)amino]-3-(2-tert-butylphenoxy)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[benzyl(2-hydroxyethyl)amino]-3-(2-tert-butylphenoxy)propan-2-ol
PubChem CID30050572
Molecular FormulaC22H31NO3
Molecular Weight357.49 g/mol
Exact Mass357.23
IUPAC Name(2R)-1-[benzyl(2-hydroxyethyl)amino]-3-(2-tert-butylphenoxy)propan-2-ol
SMILESCC(C)(C)c1ccccc1OC[C@H](O)CN(CCO)Cc1ccccc1
InChIInChI=1S/C22H31NO3/c1-22(2,3)20-11-7-8-12-21(20)26-17-19(25)16-23(13-14-24)15-18-9-5-4-6-10-18/h4-12,19,24-25H,13-17H2,1-3H3/t19-/m1/s1
InChIKeyQBYIVLSRKSVPKE-LJQANCHMSA-N
XLogP3.22
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.49
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[benzyl(2-hydroxyethyl)amino]-3-(2-tert-butylphenoxy)propan-2-ol chloride
CID 21237867
(2R)-1-[benzyl(2-hydroxyethyl)amino]-3-(2-tert-butyl-4-methylphenoxy)propan-2-ol
CID 34887004
(2S)-1-[benzyl(2-hydroxyethyl)amino]-3-(2-methoxyphenoxy)propan-2-ol
CID 40840949
(2R)-1-[benzyl(2-hydroxyethyl)amino]-3-(2,3-dimethylphenoxy)propan-2-ol
CID 27332155
1-[benzyl(2-hydroxyethyl)amino]-3-(2,4-dimethylphenoxy)propan-2-ol;hydrochloride
CID 2770333
1-[benzyl(2-hydroxyethyl)amino]-3-(4-methoxyphenoxy)propan-2-ol
CID 21237741
(2R)-1-[benzyl(2-hydroxyethyl)amino]-3-propan-2-yloxypropan-2-ol
CID 95358395
(2S)-1-[benzyl(propyl)amino]-3-(2-methylphenoxy)propan-2-ol
CID 93161495
1-[4-[3-[benzyl(2-hydroxyethyl)amino]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
CID 4834526
1-[4-[(2R)-3-[benzyl(2-hydroxyethyl)amino]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
CID 2577019
3-[benzyl(2-hydroxyethyl)amino]propane-1,2-diol
CID 3825046
1-[bis(2-hydroxyethyl)amino]-3-(2-methylphenoxy)propan-2-ol
CID 3843080

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[benzyl(2-hydroxyethyl)amino]-3-(2-tert-butylphenoxy)propan-2-ol?
The IUPAC name of (2R)-1-[benzyl(2-hydroxyethyl)amino]-3-(2-tert-butylphenoxy)propan-2-ol (CID 30050572) is (2R)-1-[benzyl(2-hydroxyethyl)amino]-3-(2-tert-butylphenoxy)propan-2-ol.
What is the SMILES notation for (2R)-1-[benzyl(2-hydroxyethyl)amino]-3-(2-tert-butylphenoxy)propan-2-ol?
The canonical SMILES for (2R)-1-[benzyl(2-hydroxyethyl)amino]-3-(2-tert-butylphenoxy)propan-2-ol is CC(C)(C)c1ccccc1OC[C@H](O)CN(CCO)Cc1ccccc1.
What is the InChIKey of (2R)-1-[benzyl(2-hydroxyethyl)amino]-3-(2-tert-butylphenoxy)propan-2-ol?
The InChIKey is QBYIVLSRKSVPKE-LJQANCHMSA-N. The full InChI is InChI=1S/C22H31NO3/c1-22(2,3)20-11-7-8-12-21(20)26-17-19(25)16-23(13-14-24)15-18-9-5-4-6-10-18/h4-12,19,24-25H,13-17H2,1-3H3/t19-/m1/s1.
What are the key properties of (2R)-1-[benzyl(2-hydroxyethyl)amino]-3-(2-tert-butylphenoxy)propan-2-ol?
(2R)-1-[benzyl(2-hydroxyethyl)amino]-3-(2-tert-butylphenoxy)propan-2-ol has a molecular weight of 357.49 g/mol, XLogP of 3.22, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[benzyl(2-hydroxyethyl)amino]-3-(2-tert-butylphenoxy)propan-2-ol is sourced from PubChem (CID 30050572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).