[(2R)-1-hydroxybutan-2-yl]-[[4-[(2R)-2-hydroxy-2-phenylethoxy]-3-methoxyphenyl]methyl]azanium

C20H28NO4+ — CID 7379156

IUPAC[(2R)-1-hydroxybutan-2-yl]-[[4-[(2R)-2-hydroxy-2-phenylethoxy]-3-methoxyphenyl]methyl]azanium
SMILESCC[C@H](CO)[NH2+]Cc1ccc(OC[C@H](O)c2ccccc2)c(OC)c1
InChIInChI=1S/C20H27NO4/c1-3-17(13-22)21-12-15-9-10-19(20(11-15)24-2)25-14-18(23)16-7-5-4-6-8-16/h4-11,17-18,21-23H,3,12-14H2,1-2H3/p+1/t17-,18+/m1/s1
InChIKeyDTLJXMDJHIJUFG-MSOLQXFVSA-O
MW346.45 g/mol
LogP1.64
Rot. Bonds10

About [(2R)-1-hydroxybutan-2-yl]-[[4-[(2R)-2-hydroxy-2-phenylethoxy]-3-methoxyphenyl]methyl]azanium

[(2R)-1-hydroxybutan-2-yl]-[[4-[(2R)-2-hydroxy-2-phenylethoxy]-3-methoxyphenyl]methyl]azanium (PubChem CID 7379156) has the molecular formula C20H28NO4+ and a molecular weight of 346.45 g/mol. Its IUPAC name is [(2R)-1-hydroxybutan-2-yl]-[[4-[(2R)-2-hydroxy-2-phenylethoxy]-3-methoxyphenyl]methyl]azanium.

Molecular Properties

Compound Name[(2R)-1-hydroxybutan-2-yl]-[[4-[(2R)-2-hydroxy-2-phenylethoxy]-3-methoxyphenyl]methyl]azanium
PubChem CID7379156
Molecular FormulaC20H28NO4+
Molecular Weight346.45 g/mol
Exact Mass346.20
IUPAC Name[(2R)-1-hydroxybutan-2-yl]-[[4-[(2R)-2-hydroxy-2-phenylethoxy]-3-methoxyphenyl]methyl]azanium
SMILESCC[C@H](CO)[NH2+]Cc1ccc(OC[C@H](O)c2ccccc2)c(OC)c1
InChIInChI=1S/C20H27NO4/c1-3-17(13-22)21-12-15-9-10-19(20(11-15)24-2)25-14-18(23)16-7-5-4-6-8-16/h4-11,17-18,21-23H,3,12-14H2,1-2H3/p+1/t17-,18+/m1/s1
InChIKeyDTLJXMDJHIJUFG-MSOLQXFVSA-O
XLogP1.64
TPSA75.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze [(2R)-1-hydroxybutan-2-yl]-[[4-[(2R)-2-hydroxy-2-phenylethoxy]-3-methoxyphenyl]methyl]azanium with MolForge

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Related Compounds

2-[[4-(2-hydroxy-2-phenylethoxy)-3-methoxyphenyl]methylamino]butan-1-ol;hydrochloride
CID 2987379
[3-methoxy-4-(2-methylpropoxy)phenyl]methyl-[(1R)-1-phenylethyl]azanium
CID 7479255
2-[4-[(cyclopentylamino)methyl]-2-methoxyphenoxy]-1-phenylethanol
CID 2991831
1-(3-aminophenyl)-2-(4-ethyl-2-methoxyphenoxy)ethanol
CID 107663977
4-(2-hydroxy-2-phenylethoxy)-3-methoxybenzaldehyde
CID 60884383
[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl-[(2S)-1-hydroxybutan-2-yl]azanium
CID 7462394
2-(4-ethyl-2-methoxyphenoxy)-1-(2-fluorophenyl)ethanol
CID 103865817
2-(2-ethoxyphenoxy)-1-phenylethanol
CID 60730563
[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl-(2-hydroxy-2-phenylethyl)azanium chloride
CID 44664906
(3-methoxy-4-prop-2-ynoxyphenyl)methyl-[(1S)-1-phenylethyl]azanium
CID 2200629
2-[2-amino-4-(hydroxymethyl)-6-methoxyphenoxy]-1-phenylethanol
CID 46307287
2-[2-bromo-4-(hydroxymethyl)-6-methoxyphenoxy]-1-phenylethanol
CID 60885645

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-hydroxybutan-2-yl]-[[4-[(2R)-2-hydroxy-2-phenylethoxy]-3-methoxyphenyl]methyl]azanium?
The IUPAC name of [(2R)-1-hydroxybutan-2-yl]-[[4-[(2R)-2-hydroxy-2-phenylethoxy]-3-methoxyphenyl]methyl]azanium (CID 7379156) is [(2R)-1-hydroxybutan-2-yl]-[[4-[(2R)-2-hydroxy-2-phenylethoxy]-3-methoxyphenyl]methyl]azanium.
What is the SMILES notation for [(2R)-1-hydroxybutan-2-yl]-[[4-[(2R)-2-hydroxy-2-phenylethoxy]-3-methoxyphenyl]methyl]azanium?
The canonical SMILES for [(2R)-1-hydroxybutan-2-yl]-[[4-[(2R)-2-hydroxy-2-phenylethoxy]-3-methoxyphenyl]methyl]azanium is CC[C@H](CO)[NH2+]Cc1ccc(OC[C@H](O)c2ccccc2)c(OC)c1.
What is the InChIKey of [(2R)-1-hydroxybutan-2-yl]-[[4-[(2R)-2-hydroxy-2-phenylethoxy]-3-methoxyphenyl]methyl]azanium?
The InChIKey is DTLJXMDJHIJUFG-MSOLQXFVSA-O. The full InChI is InChI=1S/C20H27NO4/c1-3-17(13-22)21-12-15-9-10-19(20(11-15)24-2)25-14-18(23)16-7-5-4-6-8-16/h4-11,17-18,21-23H,3,12-14H2,1-2H3/p+1/t17-,18+/m1/s1.
What are the key properties of [(2R)-1-hydroxybutan-2-yl]-[[4-[(2R)-2-hydroxy-2-phenylethoxy]-3-methoxyphenyl]methyl]azanium?
[(2R)-1-hydroxybutan-2-yl]-[[4-[(2R)-2-hydroxy-2-phenylethoxy]-3-methoxyphenyl]methyl]azanium has a molecular weight of 346.45 g/mol, XLogP of 1.64, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-hydroxybutan-2-yl]-[[4-[(2R)-2-hydroxy-2-phenylethoxy]-3-methoxyphenyl]methyl]azanium is sourced from PubChem (CID 7379156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).