2-[(1S)-1-(4-chlorophenyl)-1-phenylethoxy]ethyl-dimethylazanium

C18H23ClNO+ — CID 38988829

IUPAC2-[(1S)-1-(4-chlorophenyl)-1-phenylethoxy]ethyl-dimethylazanium
SMILESC[NH+](C)CCO[C@@](C)(c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C18H22ClNO/c1-18(21-14-13-20(2)3,15-7-5-4-6-8-15)16-9-11-17(19)12-10-16/h4-12H,13-14H2,1-3H3/p+1/t18-/m0/s1
InChIKeyKKHPNPMTPORSQE-SFHVURJKSA-O
MW304.84 g/mol
LogP2.76
Rot. Bonds6

About 2-[(1S)-1-(4-chlorophenyl)-1-phenylethoxy]ethyl-dimethylazanium

2-[(1S)-1-(4-chlorophenyl)-1-phenylethoxy]ethyl-dimethylazanium (PubChem CID 38988829) has the molecular formula C18H23ClNO+ and a molecular weight of 304.84 g/mol. Its IUPAC name is 2-[(1S)-1-(4-chlorophenyl)-1-phenylethoxy]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[(1S)-1-(4-chlorophenyl)-1-phenylethoxy]ethyl-dimethylazanium
PubChem CID38988829
Molecular FormulaC18H23ClNO+
Molecular Weight304.84 g/mol
Exact Mass304.15
IUPAC Name2-[(1S)-1-(4-chlorophenyl)-1-phenylethoxy]ethyl-dimethylazanium
SMILESC[NH+](C)CCO[C@@](C)(c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C18H22ClNO/c1-18(21-14-13-20(2)3,15-7-5-4-6-8-15)16-9-11-17(19)12-10-16/h4-12H,13-14H2,1-3H3/p+1/t18-/m0/s1
InChIKeyKKHPNPMTPORSQE-SFHVURJKSA-O
XLogP2.76
TPSA13.67 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.84
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-[1-(4-chlorophenyl)-1-phenylethoxy]-N,N-dimethylethanamine;hydrochloride
CID 11223
2-[1-(4-chlorophenyl)-1-phenylethoxy]-N-diphenoxyphosphoryl-N-methylethanamine
CID 91470329
(2R)-2-[2-[(1R)-1-(4-chlorophenyl)-1-phenylethoxy]ethyl]-2-deuterio-1-methylpyrrolidine
CID 91433359
but-2-enedioic acid;2-[2-[1-(4-chlorophenyl)-1-phenylethoxy]ethyl]-1-methylpyrrolidine
CID 53394933
2-(2,2-diphenylpropanoyloxy)ethyl-dimethylazanium chloride
CID 44658693
1-chloro-4-tritylbenzene
CID 14737307
2-[1-(4-iodophenyl)-1-phenylethoxy]-N,N-dimethylethanamine
CID 24838112
tert-butyl (2S)-2-(4-chlorophenyl)-2-hydroxy-2-phenylacetate
CID 138979093
(2R)-2-[2-[(1R)-1-(4-chlorophenyl)-1-phenylethoxy]ethyl]-1-methylpyrrolidin-1-ium;(E)-4-hydroxy-4-oxobut-2-enoate
CID 6426695
1-chloro-4-[dichloro(phenyl)methyl]benzene
CID 11000180
2-[2-[(1R)-1-(4-chlorophenyl)-1-phenylethoxy]-1,1,2,2-tetradeuterioethyl]-1-(trideuteriomethyl)pyrrolidine
CID 87619465
[2-methyl-4-(3-methyl-3-phenylbutoxy)butan-2-yl]benzene
CID 70593938

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-(4-chlorophenyl)-1-phenylethoxy]ethyl-dimethylazanium?
The IUPAC name of 2-[(1S)-1-(4-chlorophenyl)-1-phenylethoxy]ethyl-dimethylazanium (CID 38988829) is 2-[(1S)-1-(4-chlorophenyl)-1-phenylethoxy]ethyl-dimethylazanium.
What is the SMILES notation for 2-[(1S)-1-(4-chlorophenyl)-1-phenylethoxy]ethyl-dimethylazanium?
The canonical SMILES for 2-[(1S)-1-(4-chlorophenyl)-1-phenylethoxy]ethyl-dimethylazanium is C[NH+](C)CCO[C@@](C)(c1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of 2-[(1S)-1-(4-chlorophenyl)-1-phenylethoxy]ethyl-dimethylazanium?
The InChIKey is KKHPNPMTPORSQE-SFHVURJKSA-O. The full InChI is InChI=1S/C18H22ClNO/c1-18(21-14-13-20(2)3,15-7-5-4-6-8-15)16-9-11-17(19)12-10-16/h4-12H,13-14H2,1-3H3/p+1/t18-/m0/s1.
What are the key properties of 2-[(1S)-1-(4-chlorophenyl)-1-phenylethoxy]ethyl-dimethylazanium?
2-[(1S)-1-(4-chlorophenyl)-1-phenylethoxy]ethyl-dimethylazanium has a molecular weight of 304.84 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-(4-chlorophenyl)-1-phenylethoxy]ethyl-dimethylazanium is sourced from PubChem (CID 38988829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).