1-(1-adamantyloxy)-3-[1-(4-chlorophenyl)ethylamino]propan-2-ol;hydrochloride

C21H31Cl2NO2 — CID 138960395

IUPAC1-(1-adamantyloxy)-3-[1-(4-chlorophenyl)ethylamino]propan-2-ol;hydrochloride
SMILESCC(NCC(O)COC12CC3CC(CC(C3)C1)C2)c1ccc(Cl)cc1.Cl
InChIInChI=1S/C21H30ClNO2.ClH/c1-14(18-2-4-19(22)5-3-18)23-12-20(24)13-25-21-9-15-6-16(10-21)8-17(7-15)11-21;/h2-5,14-17,20,23-24H,6-13H2,1H3;1H
InChIKeyZROZULNXKXQPIL-UHFFFAOYSA-N
MW400.39 g/mol
LogP4.76
Rot. Bonds7

About 1-(1-adamantyloxy)-3-[1-(4-chlorophenyl)ethylamino]propan-2-ol;hydrochloride

1-(1-adamantyloxy)-3-[1-(4-chlorophenyl)ethylamino]propan-2-ol;hydrochloride (PubChem CID 138960395) has the molecular formula C21H31Cl2NO2 and a molecular weight of 400.39 g/mol. Its IUPAC name is 1-(1-adamantyloxy)-3-[1-(4-chlorophenyl)ethylamino]propan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-(1-adamantyloxy)-3-[1-(4-chlorophenyl)ethylamino]propan-2-ol;hydrochloride
PubChem CID138960395
Molecular FormulaC21H31Cl2NO2
Molecular Weight400.39 g/mol
Exact Mass399.17
IUPAC Name1-(1-adamantyloxy)-3-[1-(4-chlorophenyl)ethylamino]propan-2-ol;hydrochloride
SMILESCC(NCC(O)COC12CC3CC(CC(C3)C1)C2)c1ccc(Cl)cc1.Cl
InChIInChI=1S/C21H30ClNO2.ClH/c1-14(18-2-4-19(22)5-3-18)23-12-20(24)13-25-21-9-15-6-16(10-21)8-17(7-15)11-21;/h2-5,14-17,20,23-24H,6-13H2,1H3;1H
InChIKeyZROZULNXKXQPIL-UHFFFAOYSA-N
XLogP4.76
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-adamantyloxy)-3-[1-[4-(tetrazol-1-yl)phenyl]ethylamino]propan-2-ol;hydrochloride
CID 138961145
1-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 81353301
1-[2-(1-adamantyl)ethoxy]-3-(1-phenylethylamino)propan-2-ol;hydrochloride
CID 2882626
1-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-3-(2-propan-2-yloxyethoxy)propan-2-ol
CID 81355790
1-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-3-(4-methylpentoxy)propan-2-ol
CID 81356129
1-(2-chlorophenoxy)-3-[1-(4-chlorophenyl)ethylamino]propan-2-ol
CID 112768285
1-[1-(4-chlorophenyl)ethylamino]-3-(2-propan-2-ylphenoxy)propan-2-ol;hydrochloride
CID 138960352
N-(1-adamantyl)-2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]acetamide
CID 9335484
1-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-3-(oxolan-2-ylmethoxy)propan-2-ol
CID 81355892
1-(2-chloro-4-methylphenoxy)-3-[1-(4-chlorophenyl)ethylamino]propan-2-ol;hydrochloride
CID 138960404
1-(1-adamantyloxy)-3-chloropropan-2-ol
CID 14612632
(1S)-1-(4-chlorophenyl)-N-(cyclobutylmethyl)ethanamine
CID 81352222

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyloxy)-3-[1-(4-chlorophenyl)ethylamino]propan-2-ol;hydrochloride?
The IUPAC name of 1-(1-adamantyloxy)-3-[1-(4-chlorophenyl)ethylamino]propan-2-ol;hydrochloride (CID 138960395) is 1-(1-adamantyloxy)-3-[1-(4-chlorophenyl)ethylamino]propan-2-ol;hydrochloride.
What is the SMILES notation for 1-(1-adamantyloxy)-3-[1-(4-chlorophenyl)ethylamino]propan-2-ol;hydrochloride?
The canonical SMILES for 1-(1-adamantyloxy)-3-[1-(4-chlorophenyl)ethylamino]propan-2-ol;hydrochloride is CC(NCC(O)COC12CC3CC(CC(C3)C1)C2)c1ccc(Cl)cc1.Cl.
What is the InChIKey of 1-(1-adamantyloxy)-3-[1-(4-chlorophenyl)ethylamino]propan-2-ol;hydrochloride?
The InChIKey is ZROZULNXKXQPIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClNO2.ClH/c1-14(18-2-4-19(22)5-3-18)23-12-20(24)13-25-21-9-15-6-16(10-21)8-17(7-15)11-21;/h2-5,14-17,20,23-24H,6-13H2,1H3;1H.
What are the key properties of 1-(1-adamantyloxy)-3-[1-(4-chlorophenyl)ethylamino]propan-2-ol;hydrochloride?
1-(1-adamantyloxy)-3-[1-(4-chlorophenyl)ethylamino]propan-2-ol;hydrochloride has a molecular weight of 400.39 g/mol, XLogP of 4.76, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyloxy)-3-[1-(4-chlorophenyl)ethylamino]propan-2-ol;hydrochloride is sourced from PubChem (CID 138960395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).