1-(1-adamantyloxy)-3-[1-[4-(tetrazol-1-yl)phenyl]ethylamino]propan-2-ol;hydrochloride

C22H32ClN5O2 — CID 138961145

IUPAC1-(1-adamantyloxy)-3-[1-[4-(tetrazol-1-yl)phenyl]ethylamino]propan-2-ol;hydrochloride
SMILESCC(NCC(O)COC12CC3CC(CC(C3)C1)C2)c1ccc(-n2cnnn2)cc1.Cl
InChIInChI=1S/C22H31N5O2.ClH/c1-15(19-2-4-20(5-3-19)27-14-24-25-26-27)23-12-21(28)13-29-22-9-16-6-17(10-22)8-18(7-16)11-22;/h2-5,14-18,21,23,28H,6-13H2,1H3;1H
InChIKeyCWGOUPKDCFLNRN-UHFFFAOYSA-N
MW433.98 g/mol
LogP3.08
Rot. Bonds8

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

1-(1-adamantyloxy)-3-[1-[4-(tetrazol-1-yl)phenyl]ethylamino]propan-2-ol;hydrochloride (PubChem CID 138961145) has the molecular formula C22H32ClN5O2 and a molecular weight of 433.98 g/mol. Its IUPAC name is 1-(1-adamantyloxy)-3-[1-[4-(tetrazol-1-yl)phenyl]ethylamino]propan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-(1-adamantyloxy)-3-[1-[4-(tetrazol-1-yl)phenyl]ethylamino]propan-2-ol;hydrochloride
PubChem CID138961145
Molecular FormulaC22H32ClN5O2
Molecular Weight433.98 g/mol
Exact Mass433.22
IUPAC Name1-(1-adamantyloxy)-3-[1-[4-(tetrazol-1-yl)phenyl]ethylamino]propan-2-ol;hydrochloride
SMILESCC(NCC(O)COC12CC3CC(CC(C3)C1)C2)c1ccc(-n2cnnn2)cc1.Cl
InChIInChI=1S/C22H31N5O2.ClH/c1-15(19-2-4-20(5-3-19)27-14-24-25-26-27)23-12-21(28)13-29-22-9-16-6-17(10-22)8-18(7-16)11-22;/h2-5,14-18,21,23,28H,6-13H2,1H3;1H
InChIKeyCWGOUPKDCFLNRN-UHFFFAOYSA-N
XLogP3.08
TPSA85.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.98
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-(1-adamantyloxy)-3-[1-(4-chlorophenyl)ethylamino]propan-2-ol;hydrochloride
CID 138960395
1-naphthalen-2-yloxy-3-[1-[4-(tetrazol-1-yl)phenyl]ethylamino]propan-2-ol;hydrochloride
CID 138961159
1-naphthalen-1-yloxy-3-[1-[4-(tetrazol-1-yl)phenyl]ethylamino]propan-2-ol;hydrochloride
CID 138961157
1-[1-[4-(tetrazol-1-yl)phenyl]ethylamino]-3-(2,3,5-trimethylphenoxy)propan-2-ol;hydrochloride
CID 138961082
1-[(4-chlorophenyl)methoxy]-3-[1-[4-(tetrazol-1-yl)phenyl]ethylamino]propan-2-ol
CID 138961166
1-(4-propylphenoxy)-3-[1-[4-(tetrazol-1-yl)phenyl]ethylamino]propan-2-ol
CID 138961136
(1R)-N-[(1,1-dioxothian-4-yl)methyl]-1-[4-(tetrazol-1-yl)phenyl]ethanamine
CID 97108380
N-[(1,1-dioxothiolan-2-yl)methyl]-1-[4-(tetrazol-1-yl)phenyl]ethanamine
CID 75471431
[2-(1-adamantyl)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
CID 7500731
1-ethyl-N-[(1S)-1-[4-(tetrazol-1-yl)phenyl]ethyl]cyclobutan-1-amine
CID 97338475
N-[(1R)-1-(1-adamantyl)ethyl]-4-(tetrazol-1-yl)benzamide
CID 7769655
1-[2-(1-adamantyl)ethoxy]-3-(1-phenylethylamino)propan-2-ol;hydrochloride
CID 2882626

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyloxy)-3-[1-[4-(tetrazol-1-yl)phenyl]ethylamino]propan-2-ol;hydrochloride?
The IUPAC name of 1-(1-adamantyloxy)-3-[1-[4-(tetrazol-1-yl)phenyl]ethylamino]propan-2-ol;hydrochloride (CID 138961145) is 1-(1-adamantyloxy)-3-[1-[4-(tetrazol-1-yl)phenyl]ethylamino]propan-2-ol;hydrochloride.
What is the SMILES notation for 1-(1-adamantyloxy)-3-[1-[4-(tetrazol-1-yl)phenyl]ethylamino]propan-2-ol;hydrochloride?
The canonical SMILES for 1-(1-adamantyloxy)-3-[1-[4-(tetrazol-1-yl)phenyl]ethylamino]propan-2-ol;hydrochloride is CC(NCC(O)COC12CC3CC(CC(C3)C1)C2)c1ccc(-n2cnnn2)cc1.Cl.
What is the InChIKey of 1-(1-adamantyloxy)-3-[1-[4-(tetrazol-1-yl)phenyl]ethylamino]propan-2-ol;hydrochloride?
The InChIKey is CWGOUPKDCFLNRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O2.ClH/c1-15(19-2-4-20(5-3-19)27-14-24-25-26-27)23-12-21(28)13-29-22-9-16-6-17(10-22)8-18(7-16)11-22;/h2-5,14-18,21,23,28H,6-13H2,1H3;1H.
What are the key properties of 1-(1-adamantyloxy)-3-[1-[4-(tetrazol-1-yl)phenyl]ethylamino]propan-2-ol;hydrochloride?
1-(1-adamantyloxy)-3-[1-[4-(tetrazol-1-yl)phenyl]ethylamino]propan-2-ol;hydrochloride has a molecular weight of 433.98 g/mol, XLogP of 3.08, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyloxy)-3-[1-[4-(tetrazol-1-yl)phenyl]ethylamino]propan-2-ol;hydrochloride is sourced from PubChem (CID 138961145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).