1-(4-hydroxy-3-methoxyphenyl)-4-(methylamino)butane-1,2-diol

C12H19NO4 — CID 171890088

IUPAC1-(4-hydroxy-3-methoxyphenyl)-4-(methylamino)butane-1,2-diol
SMILESCNCCC(O)C(O)c1ccc(O)c(OC)c1
InChIInChI=1S/C12H19NO4/c1-13-6-5-10(15)12(16)8-3-4-9(14)11(7-8)17-2/h3-4,7,10,12-16H,5-6H2,1-2H3
InChIKeyDLVUROGYZUFANY-UHFFFAOYSA-N
MW241.29 g/mol
LogP0.40
Rot. Bonds6

About 1-(4-hydroxy-3-methoxyphenyl)-4-(methylamino)butane-1,2-diol

1-(4-hydroxy-3-methoxyphenyl)-4-(methylamino)butane-1,2-diol (PubChem CID 171890088) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is 1-(4-hydroxy-3-methoxyphenyl)-4-(methylamino)butane-1,2-diol.

Molecular Properties

Compound Name1-(4-hydroxy-3-methoxyphenyl)-4-(methylamino)butane-1,2-diol
PubChem CID171890088
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name1-(4-hydroxy-3-methoxyphenyl)-4-(methylamino)butane-1,2-diol
SMILESCNCCC(O)C(O)c1ccc(O)c(OC)c1
InChIInChI=1S/C12H19NO4/c1-13-6-5-10(15)12(16)8-3-4-9(14)11(7-8)17-2/h3-4,7,10,12-16H,5-6H2,1-2H3
InChIKeyDLVUROGYZUFANY-UHFFFAOYSA-N
XLogP0.40
TPSA81.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 50.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(hydroxymethyl)-3-methoxyphenyl]-4-(methylamino)butane-1,2-diol
CID 171890514
1-(4-hydroxy-3-methoxyphenyl)-4-sulfanylbutane-1,2-diol
CID 171873963
4-(methylamino)-1-(3,4,5-trimethoxyphenyl)butane-1,2-diol
CID 171891111
1-(3-chloro-4-hydroxyphenyl)-4-(methylamino)butane-1,2-diol
CID 171889814
1-(6-methoxynaphthalen-2-yl)-4-(methylamino)butane-1,2-diol
CID 171891027
1-[5-[1,2-dihydroxy-4-(methylamino)butyl]-2-hydroxyphenyl]ethanone
CID 171890501
(1S,2R)-1,2-bis(4-hydroxy-3-methoxyphenyl)butane-1,4-diol
CID 10664426
(1R)-1,2-bis(4-hydroxy-3-methoxyphenyl)propane-1,3-diol
CID 56838657
1-(3,4-difluorophenyl)-4-(methylamino)butane-1,2-diol
CID 171889799
1-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]-4-(methylamino)butane-1,2-diol
CID 171891107
4-(1-hydroxy-2,3,3-trimethylbutyl)-2-methoxyphenol
CID 58361160
4-(2-amino-1-hydroxy-4-methylpentyl)-2-methoxyphenol
CID 55112135

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-3-methoxyphenyl)-4-(methylamino)butane-1,2-diol?
The IUPAC name of 1-(4-hydroxy-3-methoxyphenyl)-4-(methylamino)butane-1,2-diol (CID 171890088) is 1-(4-hydroxy-3-methoxyphenyl)-4-(methylamino)butane-1,2-diol.
What is the SMILES notation for 1-(4-hydroxy-3-methoxyphenyl)-4-(methylamino)butane-1,2-diol?
The canonical SMILES for 1-(4-hydroxy-3-methoxyphenyl)-4-(methylamino)butane-1,2-diol is CNCCC(O)C(O)c1ccc(O)c(OC)c1.
What is the InChIKey of 1-(4-hydroxy-3-methoxyphenyl)-4-(methylamino)butane-1,2-diol?
The InChIKey is DLVUROGYZUFANY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4/c1-13-6-5-10(15)12(16)8-3-4-9(14)11(7-8)17-2/h3-4,7,10,12-16H,5-6H2,1-2H3.
What are the key properties of 1-(4-hydroxy-3-methoxyphenyl)-4-(methylamino)butane-1,2-diol?
1-(4-hydroxy-3-methoxyphenyl)-4-(methylamino)butane-1,2-diol has a molecular weight of 241.29 g/mol, XLogP of 0.40, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-3-methoxyphenyl)-4-(methylamino)butane-1,2-diol is sourced from PubChem (CID 171890088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).