[(1S)-1-(1-adamantyl)propyl]-[(2S)-3-[(1S)-1-(4-chlorophenyl)ethoxy]-2-hydroxypropyl]azanium

C24H37ClNO2+ — CID 7875054

IUPAC[(1S)-1-(1-adamantyl)propyl]-[(2S)-3-[(1S)-1-(4-chlorophenyl)ethoxy]-2-hydroxypropyl]azanium
SMILESCC[C@H]([NH2+]C[C@H](O)CO[C@@H](C)c1ccc(Cl)cc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H36ClNO2/c1-3-23(24-11-17-8-18(12-24)10-19(9-17)13-24)26-14-22(27)15-28-16(2)20-4-6-21(25)7-5-20/h4-7,16-19,22-23,26-27H,3,8-15H2,1-2H3/p+1/t16-,17?,18?,19?,22-,23-,24?/m0/s1
InChIKeyWFJILEWAGVOYIY-WAASEYOXSA-O
MW407.02 g/mol
LogP4.34
Rot. Bonds9

About [(1S)-1-(1-adamantyl)propyl]-[(2S)-3-[(1S)-1-(4-chlorophenyl)ethoxy]-2-hydroxypropyl]azanium

[(1S)-1-(1-adamantyl)propyl]-[(2S)-3-[(1S)-1-(4-chlorophenyl)ethoxy]-2-hydroxypropyl]azanium (PubChem CID 7875054) has the molecular formula C24H37ClNO2+ and a molecular weight of 407.02 g/mol. Its IUPAC name is [(1S)-1-(1-adamantyl)propyl]-[(2S)-3-[(1S)-1-(4-chlorophenyl)ethoxy]-2-hydroxypropyl]azanium.

Molecular Properties

Compound Name[(1S)-1-(1-adamantyl)propyl]-[(2S)-3-[(1S)-1-(4-chlorophenyl)ethoxy]-2-hydroxypropyl]azanium
PubChem CID7875054
Molecular FormulaC24H37ClNO2+
Molecular Weight407.02 g/mol
Exact Mass406.25
IUPAC Name[(1S)-1-(1-adamantyl)propyl]-[(2S)-3-[(1S)-1-(4-chlorophenyl)ethoxy]-2-hydroxypropyl]azanium
SMILESCC[C@H]([NH2+]C[C@H](O)CO[C@@H](C)c1ccc(Cl)cc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H36ClNO2/c1-3-23(24-11-17-8-18(12-24)10-19(9-17)13-24)26-14-22(27)15-28-16(2)20-4-6-21(25)7-5-20/h4-7,16-19,22-23,26-27H,3,8-15H2,1-2H3/p+1/t16-,17?,18?,19?,22-,23-,24?/m0/s1
InChIKeyWFJILEWAGVOYIY-WAASEYOXSA-O
XLogP4.34
TPSA46.07 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.02
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze [(1S)-1-(1-adamantyl)propyl]-[(2S)-3-[(1S)-1-(4-chlorophenyl)ethoxy]-2-hydroxypropyl]azanium with MolForge

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Related Compounds

[(1S)-1-(1-adamantyl)propyl]-[(2R)-3-[(1S)-1-(4-chlorophenyl)ethoxy]-2-hydroxypropyl]azanium
CID 7875060
[(2S)-3-[(1S)-1-(4-chlorophenyl)ethoxy]-2-hydroxypropyl]-[(1S,2R,3R)-2,3-dimethylcyclohexyl]azanium
CID 11920484
1-adamantyl-(4-chlorophenyl)methanol
CID 55186220
[(2S)-3-[(1S)-1-(4-chlorophenyl)ethoxy]-2-hydroxypropyl]-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium
CID 7907512
1-(1-adamantyloxy)-3-[1-(4-chlorophenyl)ethylamino]propan-2-ol;hydrochloride
CID 138960395
(2S)-1-[(1S)-1-(4-chlorophenyl)ethoxy]-3-[methyl-(1-methylpiperidin-4-yl)amino]propan-2-ol
CID 7872753
1-[1-(4-chlorophenyl)ethoxy]-3-[4-(hydroxymethyl)piperidin-1-yl]propan-2-ol
CID 110891581
1-[3-[1-(4-chlorophenyl)ethoxy]-2-hydroxypropyl]piperidin-3-ol
CID 4801613
1-[1-(4-chlorophenyl)ethoxy]-3-[2-(2-hydroxyethoxy)ethylamino]propan-2-ol
CID 4852521
1-adamantyl-(4-chlorophenyl)methanamine
CID 43096295
3-[(2S)-3-[(1S)-1-(4-chlorophenyl)ethoxy]-2-hydroxypropyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 31569790
1-[1-(4-chlorophenyl)ethoxy]-3-(2-methylmorpholin-4-yl)propan-2-ol
CID 110882740

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(1-adamantyl)propyl]-[(2S)-3-[(1S)-1-(4-chlorophenyl)ethoxy]-2-hydroxypropyl]azanium?
The IUPAC name of [(1S)-1-(1-adamantyl)propyl]-[(2S)-3-[(1S)-1-(4-chlorophenyl)ethoxy]-2-hydroxypropyl]azanium (CID 7875054) is [(1S)-1-(1-adamantyl)propyl]-[(2S)-3-[(1S)-1-(4-chlorophenyl)ethoxy]-2-hydroxypropyl]azanium.
What is the SMILES notation for [(1S)-1-(1-adamantyl)propyl]-[(2S)-3-[(1S)-1-(4-chlorophenyl)ethoxy]-2-hydroxypropyl]azanium?
The canonical SMILES for [(1S)-1-(1-adamantyl)propyl]-[(2S)-3-[(1S)-1-(4-chlorophenyl)ethoxy]-2-hydroxypropyl]azanium is CC[C@H]([NH2+]C[C@H](O)CO[C@@H](C)c1ccc(Cl)cc1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [(1S)-1-(1-adamantyl)propyl]-[(2S)-3-[(1S)-1-(4-chlorophenyl)ethoxy]-2-hydroxypropyl]azanium?
The InChIKey is WFJILEWAGVOYIY-WAASEYOXSA-O. The full InChI is InChI=1S/C24H36ClNO2/c1-3-23(24-11-17-8-18(12-24)10-19(9-17)13-24)26-14-22(27)15-28-16(2)20-4-6-21(25)7-5-20/h4-7,16-19,22-23,26-27H,3,8-15H2,1-2H3/p+1/t16-,17?,18?,19?,22-,23-,24?/m0/s1.
What are the key properties of [(1S)-1-(1-adamantyl)propyl]-[(2S)-3-[(1S)-1-(4-chlorophenyl)ethoxy]-2-hydroxypropyl]azanium?
[(1S)-1-(1-adamantyl)propyl]-[(2S)-3-[(1S)-1-(4-chlorophenyl)ethoxy]-2-hydroxypropyl]azanium has a molecular weight of 407.02 g/mol, XLogP of 4.34, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(1-adamantyl)propyl]-[(2S)-3-[(1S)-1-(4-chlorophenyl)ethoxy]-2-hydroxypropyl]azanium is sourced from PubChem (CID 7875054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).