benzyl-[(2S)-3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]azanium

C17H21ClNO2+ — CID 2359138

IUPACbenzyl-[(2S)-3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]azanium
SMILESO[C@@H](C[NH2+]Cc1ccccc1)COCc1ccc(Cl)cc1
InChIInChI=1S/C17H20ClNO2/c18-16-8-6-15(7-9-16)12-21-13-17(20)11-19-10-14-4-2-1-3-5-14/h1-9,17,19-20H,10-13H2/p+1/t17-/m0/s1
InChIKeyHUJBPYXFFMWRCZ-KRWDZBQOSA-O
MW306.81 g/mol
LogP1.98
Rot. Bonds8

About benzyl-[(2S)-3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]azanium

benzyl-[(2S)-3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]azanium (PubChem CID 2359138) has the molecular formula C17H21ClNO2+ and a molecular weight of 306.81 g/mol. Its IUPAC name is benzyl-[(2S)-3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]azanium.

Molecular Properties

Compound Namebenzyl-[(2S)-3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]azanium
PubChem CID2359138
Molecular FormulaC17H21ClNO2+
Molecular Weight306.81 g/mol
Exact Mass306.13
IUPAC Namebenzyl-[(2S)-3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]azanium
SMILESO[C@@H](C[NH2+]Cc1ccccc1)COCc1ccc(Cl)cc1
InChIInChI=1S/C17H20ClNO2/c18-16-8-6-15(7-9-16)12-21-13-17(20)11-19-10-14-4-2-1-3-5-14/h1-9,17,19-20H,10-13H2/p+1/t17-/m0/s1
InChIKeyHUJBPYXFFMWRCZ-KRWDZBQOSA-O
XLogP1.98
TPSA46.07 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.81
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(4-chlorophenyl)methyl-[(2R)-2-hydroxy-3-phenoxypropyl]azanium
CID 2077749
(2S)-1-benzylsulfonyl-3-[(4-chlorophenyl)methoxy]propan-2-ol
CID 27171385
1-(4-benzylpiperazin-1-yl)-3-[(4-chlorophenyl)methoxy]propan-2-ol dichloride
CID 21237584
(3S)-4-[(4-chlorophenyl)methoxy]-3-hydroxybutanenitrile
CID 71446146
(2S)-1-phenylmethoxyhex-4-yn-2-ol
CID 14428392
1-phenylmethoxyhex-4-yn-2-ol
CID 14428391
[(1R)-2-[[(2R)-3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]azaniumyl]-1-(4-methoxyphenyl)ethyl]-dimethylazanium
CID 2102563
CID 172760983
CID 172760983
2-(4-chlorophenyl)ethyl-[(2R)-3-(furan-2-ylmethoxy)-2-hydroxypropyl]azanium
CID 2110408
2-(4-benzylpiperazine-1,4-diium-1-yl)ethyl-[(2R)-2-hydroxy-3-phenylmethoxypropyl]azanium
CID 7859082
1-(2-aminoethoxy)-3-phenylmethoxypropan-2-ol
CID 106939746
(2S)-1-phenylmethoxypropan-2-ol;(2R)-1-phenylmethoxypropan-2-ol
CID 162240108

Frequently Asked Questions

What is the IUPAC name of benzyl-[(2S)-3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]azanium?
The IUPAC name of benzyl-[(2S)-3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]azanium (CID 2359138) is benzyl-[(2S)-3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]azanium.
What is the SMILES notation for benzyl-[(2S)-3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]azanium?
The canonical SMILES for benzyl-[(2S)-3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]azanium is O[C@@H](C[NH2+]Cc1ccccc1)COCc1ccc(Cl)cc1.
What is the InChIKey of benzyl-[(2S)-3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]azanium?
The InChIKey is HUJBPYXFFMWRCZ-KRWDZBQOSA-O. The full InChI is InChI=1S/C17H20ClNO2/c18-16-8-6-15(7-9-16)12-21-13-17(20)11-19-10-14-4-2-1-3-5-14/h1-9,17,19-20H,10-13H2/p+1/t17-/m0/s1.
What are the key properties of benzyl-[(2S)-3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]azanium?
benzyl-[(2S)-3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]azanium has a molecular weight of 306.81 g/mol, XLogP of 1.98, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[(2S)-3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]azanium is sourced from PubChem (CID 2359138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).