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

C22H31ClNO3- — CID 21237867

IUPAC1-[benzyl(2-hydroxyethyl)amino]-3-(2-tert-butylphenoxy)propan-2-ol chloride
SMILESCC(C)(C)c1ccccc1OCC(O)CN(CCO)Cc1ccccc1.[Cl-]
InChIInChI=1S/C22H31NO3.ClH/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;1H/p-1
InChIKeyAJJUCDHWXPUZPB-UHFFFAOYSA-M
MW392.95 g/mol
LogP0.22
Rot. Bonds9

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

1-[benzyl(2-hydroxyethyl)amino]-3-(2-tert-butylphenoxy)propan-2-ol chloride (PubChem CID 21237867) has the molecular formula C22H31ClNO3- and a molecular weight of 392.95 g/mol. Its IUPAC name is 1-[benzyl(2-hydroxyethyl)amino]-3-(2-tert-butylphenoxy)propan-2-ol chloride.

Molecular Properties

Compound Name1-[benzyl(2-hydroxyethyl)amino]-3-(2-tert-butylphenoxy)propan-2-ol chloride
PubChem CID21237867
Molecular FormulaC22H31ClNO3-
Molecular Weight392.95 g/mol
Exact Mass392.20
IUPAC Name1-[benzyl(2-hydroxyethyl)amino]-3-(2-tert-butylphenoxy)propan-2-ol chloride
SMILESCC(C)(C)c1ccccc1OCC(O)CN(CCO)Cc1ccccc1.[Cl-]
InChIInChI=1S/C22H31NO3.ClH/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;1H/p-1
InChIKeyAJJUCDHWXPUZPB-UHFFFAOYSA-M
XLogP0.22
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.95
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-[benzyl(2-hydroxyethyl)amino]-3-(2-tert-butylphenoxy)propan-2-ol
CID 30050572
(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-[(2R)-3-[benzyl(2-hydroxyethyl)amino]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
CID 2577019
1-[4-[3-[benzyl(2-hydroxyethyl)amino]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
CID 4834526
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 1-[benzyl(2-hydroxyethyl)amino]-3-(2-tert-butylphenoxy)propan-2-ol chloride?
The IUPAC name of 1-[benzyl(2-hydroxyethyl)amino]-3-(2-tert-butylphenoxy)propan-2-ol chloride (CID 21237867) is 1-[benzyl(2-hydroxyethyl)amino]-3-(2-tert-butylphenoxy)propan-2-ol chloride.
What is the SMILES notation for 1-[benzyl(2-hydroxyethyl)amino]-3-(2-tert-butylphenoxy)propan-2-ol chloride?
The canonical SMILES for 1-[benzyl(2-hydroxyethyl)amino]-3-(2-tert-butylphenoxy)propan-2-ol chloride is CC(C)(C)c1ccccc1OCC(O)CN(CCO)Cc1ccccc1.[Cl-].
What is the InChIKey of 1-[benzyl(2-hydroxyethyl)amino]-3-(2-tert-butylphenoxy)propan-2-ol chloride?
The InChIKey is AJJUCDHWXPUZPB-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H31NO3.ClH/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;1H/p-1.
What are the key properties of 1-[benzyl(2-hydroxyethyl)amino]-3-(2-tert-butylphenoxy)propan-2-ol chloride?
1-[benzyl(2-hydroxyethyl)amino]-3-(2-tert-butylphenoxy)propan-2-ol chloride has a molecular weight of 392.95 g/mol, XLogP of 0.22, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[benzyl(2-hydroxyethyl)amino]-3-(2-tert-butylphenoxy)propan-2-ol chloride is sourced from PubChem (CID 21237867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).