1-(2-tert-butyl-4-methylphenoxy)-3-(1-phenylethylamino)propan-2-ol

C22H31NO2 — CID 23804578

IUPAC1-(2-tert-butyl-4-methylphenoxy)-3-(1-phenylethylamino)propan-2-ol
SMILESCc1ccc(OCC(O)CNC(C)c2ccccc2)c(C(C)(C)C)c1
InChIInChI=1S/C22H31NO2/c1-16-11-12-21(20(13-16)22(3,4)5)25-15-19(24)14-23-17(2)18-9-7-6-8-10-18/h6-13,17,19,23-24H,14-15H2,1-5H3
InChIKeyOBRMJGDRGTWSPH-UHFFFAOYSA-N
MW341.50 g/mol
LogP4.38
Rot. Bonds7

About 1-(2-tert-butyl-4-methylphenoxy)-3-(1-phenylethylamino)propan-2-ol

1-(2-tert-butyl-4-methylphenoxy)-3-(1-phenylethylamino)propan-2-ol (PubChem CID 23804578) has the molecular formula C22H31NO2 and a molecular weight of 341.50 g/mol. Its IUPAC name is 1-(2-tert-butyl-4-methylphenoxy)-3-(1-phenylethylamino)propan-2-ol.

Molecular Properties

Compound Name1-(2-tert-butyl-4-methylphenoxy)-3-(1-phenylethylamino)propan-2-ol
PubChem CID23804578
Molecular FormulaC22H31NO2
Molecular Weight341.50 g/mol
Exact Mass341.24
IUPAC Name1-(2-tert-butyl-4-methylphenoxy)-3-(1-phenylethylamino)propan-2-ol
SMILESCc1ccc(OCC(O)CNC(C)c2ccccc2)c(C(C)(C)C)c1
InChIInChI=1S/C22H31NO2/c1-16-11-12-21(20(13-16)22(3,4)5)25-15-19(24)14-23-17(2)18-9-7-6-8-10-18/h6-13,17,19,23-24H,14-15H2,1-5H3
InChIKeyOBRMJGDRGTWSPH-UHFFFAOYSA-N
XLogP4.38
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-1-(2-tert-butyl-4-methylphenoxy)-3-[[(1R)-1-phenylethyl]amino]propan-2-ol
CID 34065364
1-(2-tert-butylphenoxy)-3-(1-phenylethylamino)propan-2-ol chloride
CID 21237866
1-(2-tert-butyl-4-methylphenoxy)-3-(propan-2-ylamino)propan-2-ol;hydrochloride
CID 22419817
(2R)-1-(2,5-dimethylphenoxy)-3-[[(1R)-1-phenylethyl]amino]propan-2-ol
CID 7024944
1-(2-tert-butyl-4-methylphenoxy)-3-(ethylamino)propan-2-ol
CID 43343245
(2R)-1-(2-tert-butyl-4-methylphenoxy)-3-(cyclopentylamino)propan-2-ol
CID 2304367
(2R)-1-(2-tert-butyl-4-methoxyphenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 2133971
1-(2-chloro-4-methylphenoxy)-3-[1-(4-chlorophenyl)ethylamino]propan-2-ol;hydrochloride
CID 138960404
(2R)-1-[(2-methylpropan-2-yl)oxy]-3-[[(1R)-1-phenylethyl]amino]propan-2-ol
CID 8741564
1-[1-(3-chlorophenyl)ethylamino]-3-(2,4-dimethylphenoxy)propan-2-ol;hydrochloride
CID 138960420
1-(2-tert-butyl-4-methylphenoxy)-3-[[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]propan-2-ol
CID 138961354
(2R)-1-(4-benzylpiperazin-1-yl)-3-(2-tert-butyl-4-methylphenoxy)propan-2-ol
CID 34065349

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butyl-4-methylphenoxy)-3-(1-phenylethylamino)propan-2-ol?
The IUPAC name of 1-(2-tert-butyl-4-methylphenoxy)-3-(1-phenylethylamino)propan-2-ol (CID 23804578) is 1-(2-tert-butyl-4-methylphenoxy)-3-(1-phenylethylamino)propan-2-ol.
What is the SMILES notation for 1-(2-tert-butyl-4-methylphenoxy)-3-(1-phenylethylamino)propan-2-ol?
The canonical SMILES for 1-(2-tert-butyl-4-methylphenoxy)-3-(1-phenylethylamino)propan-2-ol is Cc1ccc(OCC(O)CNC(C)c2ccccc2)c(C(C)(C)C)c1.
What is the InChIKey of 1-(2-tert-butyl-4-methylphenoxy)-3-(1-phenylethylamino)propan-2-ol?
The InChIKey is OBRMJGDRGTWSPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO2/c1-16-11-12-21(20(13-16)22(3,4)5)25-15-19(24)14-23-17(2)18-9-7-6-8-10-18/h6-13,17,19,23-24H,14-15H2,1-5H3.
What are the key properties of 1-(2-tert-butyl-4-methylphenoxy)-3-(1-phenylethylamino)propan-2-ol?
1-(2-tert-butyl-4-methylphenoxy)-3-(1-phenylethylamino)propan-2-ol has a molecular weight of 341.50 g/mol, XLogP of 4.38, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butyl-4-methylphenoxy)-3-(1-phenylethylamino)propan-2-ol is sourced from PubChem (CID 23804578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).