1-[2-(1-adamantyl)ethoxy]-3-[benzyl(ethyl)amino]propan-2-ol;hydrochloride

C24H38ClNO2 — CID 45125156

IUPAC1-[2-(1-adamantyl)ethoxy]-3-[benzyl(ethyl)amino]propan-2-ol;hydrochloride
SMILESCCN(Cc1ccccc1)CC(O)COCCC12CC3CC(CC(C3)C1)C2.Cl
InChIInChI=1S/C24H37NO2.ClH/c1-2-25(16-19-6-4-3-5-7-19)17-23(26)18-27-9-8-24-13-20-10-21(14-24)12-22(11-20)15-24;/h3-7,20-23,26H,2,8-18H2,1H3;1H
InChIKeyGWCUWNYJFUHHEX-UHFFFAOYSA-N
MW408.03 g/mol
LogP4.91
Rot. Bonds10

About 1-[2-(1-adamantyl)ethoxy]-3-[benzyl(ethyl)amino]propan-2-ol;hydrochloride

1-[2-(1-adamantyl)ethoxy]-3-[benzyl(ethyl)amino]propan-2-ol;hydrochloride (PubChem CID 45125156) has the molecular formula C24H38ClNO2 and a molecular weight of 408.03 g/mol. Its IUPAC name is 1-[2-(1-adamantyl)ethoxy]-3-[benzyl(ethyl)amino]propan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-[2-(1-adamantyl)ethoxy]-3-[benzyl(ethyl)amino]propan-2-ol;hydrochloride
PubChem CID45125156
Molecular FormulaC24H38ClNO2
Molecular Weight408.03 g/mol
Exact Mass407.26
IUPAC Name1-[2-(1-adamantyl)ethoxy]-3-[benzyl(ethyl)amino]propan-2-ol;hydrochloride
SMILESCCN(Cc1ccccc1)CC(O)COCCC12CC3CC(CC(C3)C1)C2.Cl
InChIInChI=1S/C24H37NO2.ClH/c1-2-25(16-19-6-4-3-5-7-19)17-23(26)18-27-9-8-24-13-20-10-21(14-24)12-22(11-20)15-24;/h3-7,20-23,26H,2,8-18H2,1H3;1H
InChIKeyGWCUWNYJFUHHEX-UHFFFAOYSA-N
XLogP4.91
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.03
LogP ≤ 54.91
H-Bond Donors ≤ 51
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-(1-phenylethylamino)propan-2-ol;hydrochloride
CID 2882626
(2S)-1-(1-adamantyloxy)-3-[benzyl(2-hydroxyethyl)amino]propan-2-ol
CID 41493437
1-[2-(1-adamantyl)ethoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 2769769
4-[benzyl(ethyl)amino]butane-1,3-diol
CID 142177129
1-[benzyl(ethyl)amino]-3-(4-fluorophenoxy)propan-2-ol
CID 3395727
1-[benzyl(2-methylpropyl)amino]-3-(2-methylpropoxy)propan-2-ol
CID 24713638
1-[benzyl(2,2-diethoxyethyl)amino]-3-ethoxypropan-2-ol
CID 3838159
1-[2-(1-adamantyl)ethoxy]-3-(tert-butylamino)propan-2-ol;hydrochloride
CID 2834353
(2R)-1-[benzyl(3-methoxypropyl)amino]-3-phenylmethoxypropan-2-ol
CID 93161480
(2S)-1-[2-(1-adamantyl)ethoxy]-3-(4-ethylpiperazine-1,4-diium-1-yl)propan-2-ol
CID 7482017
1-[2-(1-adamantyl)ethoxy]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 2856044
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-[benzyl(ethyl)amino]propan-2-ol;hydrochloride?
The IUPAC name of 1-[2-(1-adamantyl)ethoxy]-3-[benzyl(ethyl)amino]propan-2-ol;hydrochloride (CID 45125156) is 1-[2-(1-adamantyl)ethoxy]-3-[benzyl(ethyl)amino]propan-2-ol;hydrochloride.
What is the SMILES notation for 1-[2-(1-adamantyl)ethoxy]-3-[benzyl(ethyl)amino]propan-2-ol;hydrochloride?
The canonical SMILES for 1-[2-(1-adamantyl)ethoxy]-3-[benzyl(ethyl)amino]propan-2-ol;hydrochloride is CCN(Cc1ccccc1)CC(O)COCCC12CC3CC(CC(C3)C1)C2.Cl.
What is the InChIKey of 1-[2-(1-adamantyl)ethoxy]-3-[benzyl(ethyl)amino]propan-2-ol;hydrochloride?
The InChIKey is GWCUWNYJFUHHEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37NO2.ClH/c1-2-25(16-19-6-4-3-5-7-19)17-23(26)18-27-9-8-24-13-20-10-21(14-24)12-22(11-20)15-24;/h3-7,20-23,26H,2,8-18H2,1H3;1H.
What are the key properties of 1-[2-(1-adamantyl)ethoxy]-3-[benzyl(ethyl)amino]propan-2-ol;hydrochloride?
1-[2-(1-adamantyl)ethoxy]-3-[benzyl(ethyl)amino]propan-2-ol;hydrochloride has a molecular weight of 408.03 g/mol, XLogP of 4.91, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-adamantyl)ethoxy]-3-[benzyl(ethyl)amino]propan-2-ol;hydrochloride is sourced from PubChem (CID 45125156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).