2-(4-chlorophenyl)ethyl-[(2S)-2-hydroxy-3-naphthalen-2-yloxypropyl]azanium

C21H23ClNO2+ — CID 2502105

IUPAC2-(4-chlorophenyl)ethyl-[(2S)-2-hydroxy-3-naphthalen-2-yloxypropyl]azanium
SMILESO[C@@H](C[NH2+]CCc1ccc(Cl)cc1)COc1ccc2ccccc2c1
InChIInChI=1S/C21H22ClNO2/c22-19-8-5-16(6-9-19)11-12-23-14-20(24)15-25-21-10-7-17-3-1-2-4-18(17)13-21/h1-10,13,20,23-24H,11-12,14-15H2/p+1/t20-/m0/s1
InChIKeyHTUFETLGSIIEPM-FQEVSTJZSA-O
MW356.87 g/mol
LogP3.04
Rot. Bonds8

About 2-(4-chlorophenyl)ethyl-[(2S)-2-hydroxy-3-naphthalen-2-yloxypropyl]azanium

2-(4-chlorophenyl)ethyl-[(2S)-2-hydroxy-3-naphthalen-2-yloxypropyl]azanium (PubChem CID 2502105) has the molecular formula C21H23ClNO2+ and a molecular weight of 356.87 g/mol. Its IUPAC name is 2-(4-chlorophenyl)ethyl-[(2S)-2-hydroxy-3-naphthalen-2-yloxypropyl]azanium.

Molecular Properties

Compound Name2-(4-chlorophenyl)ethyl-[(2S)-2-hydroxy-3-naphthalen-2-yloxypropyl]azanium
PubChem CID2502105
Molecular FormulaC21H23ClNO2+
Molecular Weight356.87 g/mol
Exact Mass356.14
IUPAC Name2-(4-chlorophenyl)ethyl-[(2S)-2-hydroxy-3-naphthalen-2-yloxypropyl]azanium
SMILESO[C@@H](C[NH2+]CCc1ccc(Cl)cc1)COc1ccc2ccccc2c1
InChIInChI=1S/C21H22ClNO2/c22-19-8-5-16(6-9-19)11-12-23-14-20(24)15-25-21-10-7-17-3-1-2-4-18(17)13-21/h1-10,13,20,23-24H,11-12,14-15H2/p+1/t20-/m0/s1
InChIKeyHTUFETLGSIIEPM-FQEVSTJZSA-O
XLogP3.04
TPSA46.07 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.87
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(2-fluorophenoxy)ethyl-[(2R)-2-hydroxy-3-naphthalen-2-yloxypropyl]azanium
CID 2086422
(4-chlorophenyl)methyl-[(2R)-2-hydroxy-3-phenoxypropyl]azanium
CID 2077749
1-naphthalen-2-yloxypropan-2-ol
CID 2793897
2-(4-chlorophenyl)ethyl-[(2R)-3-(furan-2-ylmethoxy)-2-hydroxypropyl]azanium
CID 2110408
1-amino-3-naphthalen-2-yloxypropan-2-ol;hydrochloride
CID 119057189
[3-(4-chlorophenoxy)-2-hydroxypropyl]-propan-2-ylazanium
CID 4751881
[(2R)-3-(2-tert-butyl-4-methoxyphenoxy)-2-hydroxypropyl]-[2-(4-methoxyphenyl)ethyl]azanium
CID 2532633
2-(3,4-dimethoxyphenyl)ethyl-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]azanium
CID 36690918
[(2S)-2-hydroxy-3-naphthalen-2-yloxypropyl]-dimethylazanium
CID 7452468
(2R)-1-(methylamino)-3-naphthalen-2-yloxypropan-2-ol
CID 1132897
[(2R)-3-(4-chloro-2-methylphenoxy)-2-hydroxypropyl]-[2-(4-sulfamoylphenyl)ethyl]azanium
CID 2382053
1-(4-chlorophenyl)-3-naphthalen-2-yloxypropan-1-ol
CID 54113844

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)ethyl-[(2S)-2-hydroxy-3-naphthalen-2-yloxypropyl]azanium?
The IUPAC name of 2-(4-chlorophenyl)ethyl-[(2S)-2-hydroxy-3-naphthalen-2-yloxypropyl]azanium (CID 2502105) is 2-(4-chlorophenyl)ethyl-[(2S)-2-hydroxy-3-naphthalen-2-yloxypropyl]azanium.
What is the SMILES notation for 2-(4-chlorophenyl)ethyl-[(2S)-2-hydroxy-3-naphthalen-2-yloxypropyl]azanium?
The canonical SMILES for 2-(4-chlorophenyl)ethyl-[(2S)-2-hydroxy-3-naphthalen-2-yloxypropyl]azanium is O[C@@H](C[NH2+]CCc1ccc(Cl)cc1)COc1ccc2ccccc2c1.
What is the InChIKey of 2-(4-chlorophenyl)ethyl-[(2S)-2-hydroxy-3-naphthalen-2-yloxypropyl]azanium?
The InChIKey is HTUFETLGSIIEPM-FQEVSTJZSA-O. The full InChI is InChI=1S/C21H22ClNO2/c22-19-8-5-16(6-9-19)11-12-23-14-20(24)15-25-21-10-7-17-3-1-2-4-18(17)13-21/h1-10,13,20,23-24H,11-12,14-15H2/p+1/t20-/m0/s1.
What are the key properties of 2-(4-chlorophenyl)ethyl-[(2S)-2-hydroxy-3-naphthalen-2-yloxypropyl]azanium?
2-(4-chlorophenyl)ethyl-[(2S)-2-hydroxy-3-naphthalen-2-yloxypropyl]azanium has a molecular weight of 356.87 g/mol, XLogP of 3.04, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)ethyl-[(2S)-2-hydroxy-3-naphthalen-2-yloxypropyl]azanium is sourced from PubChem (CID 2502105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).