1-[2-(1-adamantyl)ethoxy]-3-(1-phenylethylamino)propan-2-ol;hydrochloride

C23H36ClNO2 — CID 2882626

IUPAC1-[2-(1-adamantyl)ethoxy]-3-(1-phenylethylamino)propan-2-ol;hydrochloride
SMILESCC(NCC(O)COCCC12CC3CC(CC(C3)C1)C2)c1ccccc1.Cl
InChIInChI=1S/C23H35NO2.ClH/c1-17(21-5-3-2-4-6-21)24-15-22(25)16-26-8-7-23-12-18-9-19(13-23)11-20(10-18)14-23;/h2-6,17-20,22,24-25H,7-16H2,1H3;1H
InChIKeyWSSBXKDVUYYHPE-UHFFFAOYSA-N
MW394.00 g/mol
LogP4.74
Rot. Bonds9

About 1-[2-(1-adamantyl)ethoxy]-3-(1-phenylethylamino)propan-2-ol;hydrochloride

1-[2-(1-adamantyl)ethoxy]-3-(1-phenylethylamino)propan-2-ol;hydrochloride (PubChem CID 2882626) has the molecular formula C23H36ClNO2 and a molecular weight of 394.00 g/mol. Its IUPAC name is 1-[2-(1-adamantyl)ethoxy]-3-(1-phenylethylamino)propan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-[2-(1-adamantyl)ethoxy]-3-(1-phenylethylamino)propan-2-ol;hydrochloride
PubChem CID2882626
Molecular FormulaC23H36ClNO2
Molecular Weight394.00 g/mol
Exact Mass393.24
IUPAC Name1-[2-(1-adamantyl)ethoxy]-3-(1-phenylethylamino)propan-2-ol;hydrochloride
SMILESCC(NCC(O)COCCC12CC3CC(CC(C3)C1)C2)c1ccccc1.Cl
InChIInChI=1S/C23H35NO2.ClH/c1-17(21-5-3-2-4-6-21)24-15-22(25)16-26-8-7-23-12-18-9-19(13-23)11-20(10-18)14-23;/h2-6,17-20,22,24-25H,7-16H2,1H3;1H
InChIKeyWSSBXKDVUYYHPE-UHFFFAOYSA-N
XLogP4.74
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.00
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-(1-adamantyl)ethoxy]-3-(tert-butylamino)propan-2-ol;hydrochloride
CID 2834353
1-ethoxy-3-[[(1R)-1-phenylethyl]amino]propan-2-ol
CID 78954638
1-methoxy-3-[[(1R)-1-phenylethyl]amino]propan-2-ol
CID 78953875
1-[2-(1-adamantyl)ethoxy]-3-[benzyl(ethyl)amino]propan-2-ol;hydrochloride
CID 45125156
1-[2-(1-adamantyl)ethoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 2769769
1-(1-adamantyloxy)-3-[1-(4-chlorophenyl)ethylamino]propan-2-ol;hydrochloride
CID 138960395
1,3-bis[[(1S)-1-phenylethyl]amino]propan-2-ol
CID 15470316
(2R)-1-[2-(1-adamantyl)ethoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 7482174
1-cyclopentyloxy-3-[[(1S)-1-phenylethyl]amino]propan-2-ol
CID 55251514
1-[1-(4-methylphenyl)ethylamino]-3-phenylmethoxypropan-2-ol
CID 110904741
(2R)-1-[(2-methylpropan-2-yl)oxy]-3-[[(1R)-1-phenylethyl]amino]propan-2-ol
CID 8741564
1-[2-(1-adamantyl)ethoxy]-3-pyrrolidin-1-ylpropan-2-ol;hydrochloride
CID 2882803

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-adamantyl)ethoxy]-3-(1-phenylethylamino)propan-2-ol;hydrochloride?
The IUPAC name of 1-[2-(1-adamantyl)ethoxy]-3-(1-phenylethylamino)propan-2-ol;hydrochloride (CID 2882626) is 1-[2-(1-adamantyl)ethoxy]-3-(1-phenylethylamino)propan-2-ol;hydrochloride.
What is the SMILES notation for 1-[2-(1-adamantyl)ethoxy]-3-(1-phenylethylamino)propan-2-ol;hydrochloride?
The canonical SMILES for 1-[2-(1-adamantyl)ethoxy]-3-(1-phenylethylamino)propan-2-ol;hydrochloride is CC(NCC(O)COCCC12CC3CC(CC(C3)C1)C2)c1ccccc1.Cl.
What is the InChIKey of 1-[2-(1-adamantyl)ethoxy]-3-(1-phenylethylamino)propan-2-ol;hydrochloride?
The InChIKey is WSSBXKDVUYYHPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35NO2.ClH/c1-17(21-5-3-2-4-6-21)24-15-22(25)16-26-8-7-23-12-18-9-19(13-23)11-20(10-18)14-23;/h2-6,17-20,22,24-25H,7-16H2,1H3;1H.
What are the key properties of 1-[2-(1-adamantyl)ethoxy]-3-(1-phenylethylamino)propan-2-ol;hydrochloride?
1-[2-(1-adamantyl)ethoxy]-3-(1-phenylethylamino)propan-2-ol;hydrochloride has a molecular weight of 394.00 g/mol, XLogP of 4.74, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-adamantyl)ethoxy]-3-(1-phenylethylamino)propan-2-ol;hydrochloride is sourced from PubChem (CID 2882626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).