2-adamantyl-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]azanium

C20H30NO2+ — CID 9451570

IUPAC2-adamantyl-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]azanium
SMILESCc1ccc(OC[C@@H](O)C[NH2+]C2C3CC4CC(C3)CC2C4)cc1
InChIInChI=1S/C20H29NO2/c1-13-2-4-19(5-3-13)23-12-18(22)11-21-20-16-7-14-6-15(9-16)10-17(20)8-14/h2-5,14-18,20-22H,6-12H2,1H3/p+1/t14?,15?,16?,17?,18-,20?/m0/s1
InChIKeyPSGHBNOSEPQIOV-RJFAQORQSA-O
MW316.46 g/mol
LogP2.12
Rot. Bonds6

About 2-adamantyl-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]azanium

2-adamantyl-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]azanium (PubChem CID 9451570) has the molecular formula C20H30NO2+ and a molecular weight of 316.46 g/mol. Its IUPAC name is 2-adamantyl-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]azanium.

Molecular Properties

Compound Name2-adamantyl-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]azanium
PubChem CID9451570
Molecular FormulaC20H30NO2+
Molecular Weight316.46 g/mol
Exact Mass316.23
IUPAC Name2-adamantyl-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]azanium
SMILESCc1ccc(OC[C@@H](O)C[NH2+]C2C3CC4CC(C3)CC2C4)cc1
InChIInChI=1S/C20H29NO2/c1-13-2-4-19(5-3-13)23-12-18(22)11-21-20-16-7-14-6-15(9-16)10-17(20)8-14/h2-5,14-18,20-22H,6-12H2,1H3/p+1/t14?,15?,16?,17?,18-,20?/m0/s1
InChIKeyPSGHBNOSEPQIOV-RJFAQORQSA-O
XLogP2.12
TPSA46.07 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.46
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]azanium
CID 8741445
(2S)-1-[[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-3-(4-methylphenoxy)propan-2-ol
CID 100798877
cyclopentyl-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]azanium
CID 7473365
1-[(2-methylcyclopropyl)amino]-3-(4-methylphenoxy)propan-2-ol
CID 62397928
1-[(3-methylcyclobutyl)amino]-3-(4-methylphenoxy)propan-2-ol
CID 113467204
1-(2-azabicyclo[2.2.1]heptan-2-yl)-3-(4-methylphenoxy)propan-2-ol
CID 110899985
1-(4-methylphenoxy)-3-piperidin-4-ylpropan-2-ol
CID 135249199
1-[4-(1-adamantyl)piperazin-1-yl]-3-(4-methylphenoxy)propan-2-ol;dihydrochloride
CID 53297657
cyclopentyl-[(2S)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]azanium
CID 7473347
1-(4-methylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 3145443
[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-cyclopentylazanium
CID 7473337
[(2S)-3-(4-acetylphenoxy)-2-hydroxypropyl]-cyclopentylazanium
CID 7187887

Frequently Asked Questions

What is the IUPAC name of 2-adamantyl-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]azanium?
The IUPAC name of 2-adamantyl-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]azanium (CID 9451570) is 2-adamantyl-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]azanium.
What is the SMILES notation for 2-adamantyl-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]azanium?
The canonical SMILES for 2-adamantyl-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]azanium is Cc1ccc(OC[C@@H](O)C[NH2+]C2C3CC4CC(C3)CC2C4)cc1.
What is the InChIKey of 2-adamantyl-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]azanium?
The InChIKey is PSGHBNOSEPQIOV-RJFAQORQSA-O. The full InChI is InChI=1S/C20H29NO2/c1-13-2-4-19(5-3-13)23-12-18(22)11-21-20-16-7-14-6-15(9-16)10-17(20)8-14/h2-5,14-18,20-22H,6-12H2,1H3/p+1/t14?,15?,16?,17?,18-,20?/m0/s1.
What are the key properties of 2-adamantyl-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]azanium?
2-adamantyl-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]azanium has a molecular weight of 316.46 g/mol, XLogP of 2.12, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-adamantyl-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]azanium is sourced from PubChem (CID 9451570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).