1-(2-tert-butylphenoxy)-3-(1-phenylethylamino)propan-2-ol chloride

C21H29ClNO2- — CID 21237866

IUPAC1-(2-tert-butylphenoxy)-3-(1-phenylethylamino)propan-2-ol chloride
SMILESCC(NCC(O)COc1ccccc1C(C)(C)C)c1ccccc1.[Cl-]
InChIInChI=1S/C21H29NO2.ClH/c1-16(17-10-6-5-7-11-17)22-14-18(23)15-24-20-13-9-8-12-19(20)21(2,3)4;/h5-13,16,18,22-23H,14-15H2,1-4H3;1H/p-1
InChIKeyNIMARTFVIJVRFT-UHFFFAOYSA-M
MW362.92 g/mol
LogP1.08
Rot. Bonds7

About 1-(2-tert-butylphenoxy)-3-(1-phenylethylamino)propan-2-ol chloride

1-(2-tert-butylphenoxy)-3-(1-phenylethylamino)propan-2-ol chloride (PubChem CID 21237866) has the molecular formula C21H29ClNO2- and a molecular weight of 362.92 g/mol. Its IUPAC name is 1-(2-tert-butylphenoxy)-3-(1-phenylethylamino)propan-2-ol chloride.

Molecular Properties

Compound Name1-(2-tert-butylphenoxy)-3-(1-phenylethylamino)propan-2-ol chloride
PubChem CID21237866
Molecular FormulaC21H29ClNO2-
Molecular Weight362.92 g/mol
Exact Mass362.19
IUPAC Name1-(2-tert-butylphenoxy)-3-(1-phenylethylamino)propan-2-ol chloride
SMILESCC(NCC(O)COc1ccccc1C(C)(C)C)c1ccccc1.[Cl-]
InChIInChI=1S/C21H29NO2.ClH/c1-16(17-10-6-5-7-11-17)22-14-18(23)15-24-20-13-9-8-12-19(20)21(2,3)4;/h5-13,16,18,22-23H,14-15H2,1-4H3;1H/p-1
InChIKeyNIMARTFVIJVRFT-UHFFFAOYSA-M
XLogP1.08
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.92
LogP ≤ 51.08
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-butyl-4-methylphenoxy)-3-(1-phenylethylamino)propan-2-ol
CID 23804578
1-(tert-butylamino)-3-(2-tert-butylphenoxy)propan-2-ol;hydrochloride
CID 2873516
(2R)-1-[(2-methylpropan-2-yl)oxy]-3-[[(1R)-1-phenylethyl]amino]propan-2-ol
CID 8741564
[(2S)-3-(2-tert-butylphenoxy)-2-hydroxypropyl]-[(1R)-1-phenylethyl]azanium
CID 7482163
1-(2-nitrophenoxy)-3-(1-phenylethylamino)propan-2-ol
CID 3409707
1-methoxy-3-[[(1R)-1-phenylethyl]amino]propan-2-ol
CID 78953875
(2R)-1-(2,5-dimethylphenoxy)-3-[[(1R)-1-phenylethyl]amino]propan-2-ol
CID 7024944
1-(2-methylphenoxy)-3-[[(1R)-1-pyridin-4-ylethyl]amino]propan-2-ol
CID 81396632
1,3-bis[[(1S)-1-phenylethyl]amino]propan-2-ol
CID 15470316
(2S)-1-(4-methoxyphenoxy)-3-[[(1S)-1-phenylethyl]amino]propan-2-ol
CID 7025078
1-(2-chlorophenoxy)-3-[1-(4-chlorophenyl)ethylamino]propan-2-ol
CID 112768285

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butylphenoxy)-3-(1-phenylethylamino)propan-2-ol chloride?
The IUPAC name of 1-(2-tert-butylphenoxy)-3-(1-phenylethylamino)propan-2-ol chloride (CID 21237866) is 1-(2-tert-butylphenoxy)-3-(1-phenylethylamino)propan-2-ol chloride.
What is the SMILES notation for 1-(2-tert-butylphenoxy)-3-(1-phenylethylamino)propan-2-ol chloride?
The canonical SMILES for 1-(2-tert-butylphenoxy)-3-(1-phenylethylamino)propan-2-ol chloride is CC(NCC(O)COc1ccccc1C(C)(C)C)c1ccccc1.[Cl-].
What is the InChIKey of 1-(2-tert-butylphenoxy)-3-(1-phenylethylamino)propan-2-ol chloride?
The InChIKey is NIMARTFVIJVRFT-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H29NO2.ClH/c1-16(17-10-6-5-7-11-17)22-14-18(23)15-24-20-13-9-8-12-19(20)21(2,3)4;/h5-13,16,18,22-23H,14-15H2,1-4H3;1H/p-1.
What are the key properties of 1-(2-tert-butylphenoxy)-3-(1-phenylethylamino)propan-2-ol chloride?
1-(2-tert-butylphenoxy)-3-(1-phenylethylamino)propan-2-ol chloride has a molecular weight of 362.92 g/mol, XLogP of 1.08, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butylphenoxy)-3-(1-phenylethylamino)propan-2-ol chloride is sourced from PubChem (CID 21237866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).