4-[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]-1-[4-(hydroxymethyl)phenyl]butane-1,3-diol

C20H27NO5 — CID 4096712

IUPAC4-[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]-1-[4-(hydroxymethyl)phenyl]butane-1,3-diol
SMILESCN(CC(O)CC(O)c1ccc(CO)cc1)CC(O)c1cccc(O)c1
InChIInChI=1S/C20H27NO5/c1-21(12-20(26)16-3-2-4-17(23)9-16)11-18(24)10-19(25)15-7-5-14(13-22)6-8-15/h2-9,18-20,22-26H,10-13H2,1H3
InChIKeyMXVKRJMRQHUPAN-UHFFFAOYSA-N
MW361.44 g/mol
LogP1.33
Rot. Bonds9

About 4-[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]-1-[4-(hydroxymethyl)phenyl]butane-1,3-diol

4-[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]-1-[4-(hydroxymethyl)phenyl]butane-1,3-diol (PubChem CID 4096712) has the molecular formula C20H27NO5 and a molecular weight of 361.44 g/mol. Its IUPAC name is 4-[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]-1-[4-(hydroxymethyl)phenyl]butane-1,3-diol.

Molecular Properties

Compound Name4-[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]-1-[4-(hydroxymethyl)phenyl]butane-1,3-diol
PubChem CID4096712
Molecular FormulaC20H27NO5
Molecular Weight361.44 g/mol
Exact Mass361.19
IUPAC Name4-[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]-1-[4-(hydroxymethyl)phenyl]butane-1,3-diol
SMILESCN(CC(O)CC(O)c1ccc(CO)cc1)CC(O)c1cccc(O)c1
InChIInChI=1S/C20H27NO5/c1-21(12-20(26)16-3-2-4-17(23)9-16)11-18(24)10-19(25)15-7-5-14(13-22)6-8-15/h2-9,18-20,22-26H,10-13H2,1H3
InChIKeyMXVKRJMRQHUPAN-UHFFFAOYSA-N
XLogP1.33
TPSA104.39 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 51.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

(1R,3S)-1-[4-(hydroxymethyl)phenyl]-4-[methyl(prop-2-enyl)amino]butane-1,3-diol
CID 6681434
3-[2-[benzyl(trideuteriomethyl)amino]-1-hydroxyethyl]phenol
CID 71313919
[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylcarbamic acid
CID 67420413
3-[(1S)-2-[[(2S,4S,6R)-2-(3-aminophenyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl-methylamino]-1-hydroxyethyl]phenol
CID 6697411
(1R,3S)-3-amino-1-(3-hydroxyphenyl)butane-1,4-diol
CID 55263117
4-[3-[4-[[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid
CID 4623441
8-[[4-[4-[[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylamino]-8-oxooctanoic acid
CID 5025095
N-[3-[4-[[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]acetamide
CID 4623518
7-[3-[4-[[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid
CID 3997266
prop-2-enyl N-[[4-[(2R,4R,5S,6S)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]carbamate
CID 6691887
prop-2-enyl N-[[4-[4-[[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]carbamate
CID 3705682
2,2,2-trichloro-N-[[4-[(2R,4R,5S,6S)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]acetamide
CID 6691888

Frequently Asked Questions

What is the IUPAC name of 4-[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]-1-[4-(hydroxymethyl)phenyl]butane-1,3-diol?
The IUPAC name of 4-[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]-1-[4-(hydroxymethyl)phenyl]butane-1,3-diol (CID 4096712) is 4-[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]-1-[4-(hydroxymethyl)phenyl]butane-1,3-diol.
What is the SMILES notation for 4-[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]-1-[4-(hydroxymethyl)phenyl]butane-1,3-diol?
The canonical SMILES for 4-[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]-1-[4-(hydroxymethyl)phenyl]butane-1,3-diol is CN(CC(O)CC(O)c1ccc(CO)cc1)CC(O)c1cccc(O)c1.
What is the InChIKey of 4-[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]-1-[4-(hydroxymethyl)phenyl]butane-1,3-diol?
The InChIKey is MXVKRJMRQHUPAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO5/c1-21(12-20(26)16-3-2-4-17(23)9-16)11-18(24)10-19(25)15-7-5-14(13-22)6-8-15/h2-9,18-20,22-26H,10-13H2,1H3.
What are the key properties of 4-[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]-1-[4-(hydroxymethyl)phenyl]butane-1,3-diol?
4-[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]-1-[4-(hydroxymethyl)phenyl]butane-1,3-diol has a molecular weight of 361.44 g/mol, XLogP of 1.33, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]-1-[4-(hydroxymethyl)phenyl]butane-1,3-diol is sourced from PubChem (CID 4096712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).