benzyl-[(2S)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-ethylazanium

C18H22Cl2NO2+ — CID 7157672

IUPACbenzyl-[(2S)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-ethylazanium
SMILESCC[NH+](Cc1ccccc1)C[C@H](O)COc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H21Cl2NO2/c1-2-21(11-14-6-4-3-5-7-14)12-16(22)13-23-18-9-8-15(19)10-17(18)20/h3-10,16,22H,2,11-13H2,1H3/p+1/t16-/m0/s1
InChIKeyAGJKXCLKJGOAQN-INIZCTEOSA-O
MW355.29 g/mol
LogP2.84
Rot. Bonds8

About benzyl-[(2S)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-ethylazanium

benzyl-[(2S)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-ethylazanium (PubChem CID 7157672) has the molecular formula C18H22Cl2NO2+ and a molecular weight of 355.29 g/mol. Its IUPAC name is benzyl-[(2S)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-ethylazanium.

Molecular Properties

Compound Namebenzyl-[(2S)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-ethylazanium
PubChem CID7157672
Molecular FormulaC18H22Cl2NO2+
Molecular Weight355.29 g/mol
Exact Mass354.10
IUPAC Namebenzyl-[(2S)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-ethylazanium
SMILESCC[NH+](Cc1ccccc1)C[C@H](O)COc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H21Cl2NO2/c1-2-21(11-14-6-4-3-5-7-14)12-16(22)13-23-18-9-8-15(19)10-17(18)20/h3-10,16,22H,2,11-13H2,1H3/p+1/t16-/m0/s1
InChIKeyAGJKXCLKJGOAQN-INIZCTEOSA-O
XLogP2.84
TPSA33.90 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.29
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[benzyl(ethyl)amino]-3-(2,4-dichlorophenoxy)propan-2-ol
CID 4618279
[(2R)-3-(2-chlorophenoxy)-2-hydroxypropyl]-bis(2-methylpropyl)azanium
CID 2286972
cyclohexyl-[(2R)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-methylazanium
CID 7376022
dibenzyl-[2-hydroxy-3-(2-methylphenoxy)propyl]azanium
CID 5040154
1-(2,4-dichlorophenoxy)-3-(pentan-3-ylamino)propan-2-ol
CID 60635510
dibenzyl-[(2R)-3-[bis(4-chlorophenyl)methoxy]-2-hydroxypropyl]azanium
CID 2327881
1-(2,4-dichlorophenoxy)-3-(2-methylanilino)propan-2-ol
CID 60899964
dibenzyl-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]azanium
CID 7105877
1-(2,4-dichlorophenoxy)-3-pentoxypropan-2-ol
CID 71384988
1-[(2S)-2-benzyl-3-methylbutoxy]-2,4-dichlorobenzene;(2S,3R)-3-benzyl-4-phenoxybutan-2-ol
CID 158398090
1-(2,4-dichlorophenoxy)-3-(2-methylpropylamino)propan-2-ol
CID 60635350
1-(2,4-dichlorophenoxy)-3-(propan-2-ylamino)propan-2-ol;hydrochloride
CID 2919059

Frequently Asked Questions

What is the IUPAC name of benzyl-[(2S)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-ethylazanium?
The IUPAC name of benzyl-[(2S)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-ethylazanium (CID 7157672) is benzyl-[(2S)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-ethylazanium.
What is the SMILES notation for benzyl-[(2S)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-ethylazanium?
The canonical SMILES for benzyl-[(2S)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-ethylazanium is CC[NH+](Cc1ccccc1)C[C@H](O)COc1ccc(Cl)cc1Cl.
What is the InChIKey of benzyl-[(2S)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-ethylazanium?
The InChIKey is AGJKXCLKJGOAQN-INIZCTEOSA-O. The full InChI is InChI=1S/C18H21Cl2NO2/c1-2-21(11-14-6-4-3-5-7-14)12-16(22)13-23-18-9-8-15(19)10-17(18)20/h3-10,16,22H,2,11-13H2,1H3/p+1/t16-/m0/s1.
What are the key properties of benzyl-[(2S)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-ethylazanium?
benzyl-[(2S)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-ethylazanium has a molecular weight of 355.29 g/mol, XLogP of 2.84, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[(2S)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-ethylazanium is sourced from PubChem (CID 7157672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).