benzyl-(2-hydroxyethyl)-[(2S)-2-hydroxy-3-(3-methoxyphenoxy)propyl]azanium

C19H26NO4+ — CID 2046874

IUPACbenzyl-(2-hydroxyethyl)-[(2S)-2-hydroxy-3-(3-methoxyphenoxy)propyl]azanium
SMILESCOc1cccc(OC[C@@H](O)C[NH+](CCO)Cc2ccccc2)c1
InChIInChI=1S/C19H25NO4/c1-23-18-8-5-9-19(12-18)24-15-17(22)14-20(10-11-21)13-16-6-3-2-4-7-16/h2-9,12,17,21-22H,10-11,13-15H2,1H3/p+1/t17-/m0/s1
InChIKeyKJUZKQOTHAKRDA-KRWDZBQOSA-O
MW332.42 g/mol
LogP0.51
Rot. Bonds10

About benzyl-(2-hydroxyethyl)-[(2S)-2-hydroxy-3-(3-methoxyphenoxy)propyl]azanium

benzyl-(2-hydroxyethyl)-[(2S)-2-hydroxy-3-(3-methoxyphenoxy)propyl]azanium (PubChem CID 2046874) has the molecular formula C19H26NO4+ and a molecular weight of 332.42 g/mol. Its IUPAC name is benzyl-(2-hydroxyethyl)-[(2S)-2-hydroxy-3-(3-methoxyphenoxy)propyl]azanium.

Molecular Properties

Compound Namebenzyl-(2-hydroxyethyl)-[(2S)-2-hydroxy-3-(3-methoxyphenoxy)propyl]azanium
PubChem CID2046874
Molecular FormulaC19H26NO4+
Molecular Weight332.42 g/mol
Exact Mass332.19
IUPAC Namebenzyl-(2-hydroxyethyl)-[(2S)-2-hydroxy-3-(3-methoxyphenoxy)propyl]azanium
SMILESCOc1cccc(OC[C@@H](O)C[NH+](CCO)Cc2ccccc2)c1
InChIInChI=1S/C19H25NO4/c1-23-18-8-5-9-19(12-18)24-15-17(22)14-20(10-11-21)13-16-6-3-2-4-7-16/h2-9,12,17,21-22H,10-11,13-15H2,1H3/p+1/t17-/m0/s1
InChIKeyKJUZKQOTHAKRDA-KRWDZBQOSA-O
XLogP0.51
TPSA63.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.42
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

bis(2-hydroxyethyl)-(2-hydroxy-3-phenoxypropyl)azanium bromide
CID 44661681
dibenzyl-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]azanium
CID 7105877
1-[benzyl-[2-hydroxy-3-(3-methoxyphenoxy)propyl]amino]-3-(3-methoxyphenoxy)propan-2-ol
CID 132585804
[(2R)-3-(3-ethylphenoxy)-2-hydroxypropyl]-bis(2-methoxyethyl)azanium
CID 7998347
1-iodo-3-(3-methoxyphenoxy)propan-2-ol
CID 86028408
dibenzyl-[2-hydroxy-3-(2-methylphenoxy)propyl]azanium
CID 5040154
dibenzyl-[(2S)-2-hydroxy-3-(4-methoxycarbonylphenoxy)propyl]azanium
CID 7459889
1-(3-aminophenoxy)-3-(3-methoxyphenoxy)propan-2-ol
CID 62269535
1-(3-methoxyphenoxy)-5-methylhexan-2-ol
CID 157099262
(2R)-3-(3-phenylmethoxyphenoxy)propane-1,2-diol
CID 129362160
2-hydroxy-3-(3-methoxyphenoxy)propanoic acid
CID 105465737
1-(4-benzylpiperidin-1-yl)-3-(3-methoxyphenoxy)propan-2-ol chloride
CID 53313606

Frequently Asked Questions

What is the IUPAC name of benzyl-(2-hydroxyethyl)-[(2S)-2-hydroxy-3-(3-methoxyphenoxy)propyl]azanium?
The IUPAC name of benzyl-(2-hydroxyethyl)-[(2S)-2-hydroxy-3-(3-methoxyphenoxy)propyl]azanium (CID 2046874) is benzyl-(2-hydroxyethyl)-[(2S)-2-hydroxy-3-(3-methoxyphenoxy)propyl]azanium.
What is the SMILES notation for benzyl-(2-hydroxyethyl)-[(2S)-2-hydroxy-3-(3-methoxyphenoxy)propyl]azanium?
The canonical SMILES for benzyl-(2-hydroxyethyl)-[(2S)-2-hydroxy-3-(3-methoxyphenoxy)propyl]azanium is COc1cccc(OC[C@@H](O)C[NH+](CCO)Cc2ccccc2)c1.
What is the InChIKey of benzyl-(2-hydroxyethyl)-[(2S)-2-hydroxy-3-(3-methoxyphenoxy)propyl]azanium?
The InChIKey is KJUZKQOTHAKRDA-KRWDZBQOSA-O. The full InChI is InChI=1S/C19H25NO4/c1-23-18-8-5-9-19(12-18)24-15-17(22)14-20(10-11-21)13-16-6-3-2-4-7-16/h2-9,12,17,21-22H,10-11,13-15H2,1H3/p+1/t17-/m0/s1.
What are the key properties of benzyl-(2-hydroxyethyl)-[(2S)-2-hydroxy-3-(3-methoxyphenoxy)propyl]azanium?
benzyl-(2-hydroxyethyl)-[(2S)-2-hydroxy-3-(3-methoxyphenoxy)propyl]azanium has a molecular weight of 332.42 g/mol, XLogP of 0.51, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-(2-hydroxyethyl)-[(2S)-2-hydroxy-3-(3-methoxyphenoxy)propyl]azanium is sourced from PubChem (CID 2046874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).