1-[4-(hydroxymethyl)-3-methoxyphenyl]-4-(methylamino)butane-1,2-diol

C13H21NO4 — CID 171890514

IUPAC1-[4-(hydroxymethyl)-3-methoxyphenyl]-4-(methylamino)butane-1,2-diol
SMILESCNCCC(O)C(O)c1ccc(CO)c(OC)c1
InChIInChI=1S/C13H21NO4/c1-14-6-5-11(16)13(17)9-3-4-10(8-15)12(7-9)18-2/h3-4,7,11,13-17H,5-6,8H2,1-2H3
InChIKeyJEXDTTREJDCGRL-UHFFFAOYSA-N
MW255.31 g/mol
LogP0.19
Rot. Bonds7

About 1-[4-(hydroxymethyl)-3-methoxyphenyl]-4-(methylamino)butane-1,2-diol

1-[4-(hydroxymethyl)-3-methoxyphenyl]-4-(methylamino)butane-1,2-diol (PubChem CID 171890514) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is 1-[4-(hydroxymethyl)-3-methoxyphenyl]-4-(methylamino)butane-1,2-diol.

Molecular Properties

Compound Name1-[4-(hydroxymethyl)-3-methoxyphenyl]-4-(methylamino)butane-1,2-diol
PubChem CID171890514
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name1-[4-(hydroxymethyl)-3-methoxyphenyl]-4-(methylamino)butane-1,2-diol
SMILESCNCCC(O)C(O)c1ccc(CO)c(OC)c1
InChIInChI=1S/C13H21NO4/c1-14-6-5-11(16)13(17)9-3-4-10(8-15)12(7-9)18-2/h3-4,7,11,13-17H,5-6,8H2,1-2H3
InChIKeyJEXDTTREJDCGRL-UHFFFAOYSA-N
XLogP0.19
TPSA81.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 50.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-hydroxy-3-methoxyphenyl)-4-(methylamino)butane-1,2-diol
CID 171890088
4-bromo-1-[4-(hydroxymethyl)-3-methoxyphenyl]butane-1,2-diol
CID 171892306
4-(methylamino)-1-(3,4,5-trimethoxyphenyl)butane-1,2-diol
CID 171891111
1-[4-chloro-3-(hydroxymethyl)phenyl]-4-(methylamino)butane-1,2-diol
CID 171890117
1-(6-methoxynaphthalen-2-yl)-4-(methylamino)butane-1,2-diol
CID 171891027
1-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]-4-(methylamino)butane-1,2-diol
CID 171891107
1-[3-(hydroxymethyl)-4-nitrophenyl]-4-(methylamino)butane-1,2-diol
CID 171890926
2-[4-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-methoxyphenyl]acetic acid
CID 171885737
1-(3,4-difluorophenyl)-4-(methylamino)butane-1,2-diol
CID 171889799
1-[4-fluoro-2-(hydroxymethyl)phenyl]-4-(methylamino)butane-1,2-diol
CID 171890106
1-(3-chloro-4-hydroxyphenyl)-4-(methylamino)butane-1,2-diol
CID 171889814
1-(4-chloro-3-fluorophenyl)-4-(methylamino)butane-1,2-diol
CID 171889797

Frequently Asked Questions

What is the IUPAC name of 1-[4-(hydroxymethyl)-3-methoxyphenyl]-4-(methylamino)butane-1,2-diol?
The IUPAC name of 1-[4-(hydroxymethyl)-3-methoxyphenyl]-4-(methylamino)butane-1,2-diol (CID 171890514) is 1-[4-(hydroxymethyl)-3-methoxyphenyl]-4-(methylamino)butane-1,2-diol.
What is the SMILES notation for 1-[4-(hydroxymethyl)-3-methoxyphenyl]-4-(methylamino)butane-1,2-diol?
The canonical SMILES for 1-[4-(hydroxymethyl)-3-methoxyphenyl]-4-(methylamino)butane-1,2-diol is CNCCC(O)C(O)c1ccc(CO)c(OC)c1.
What is the InChIKey of 1-[4-(hydroxymethyl)-3-methoxyphenyl]-4-(methylamino)butane-1,2-diol?
The InChIKey is JEXDTTREJDCGRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4/c1-14-6-5-11(16)13(17)9-3-4-10(8-15)12(7-9)18-2/h3-4,7,11,13-17H,5-6,8H2,1-2H3.
What are the key properties of 1-[4-(hydroxymethyl)-3-methoxyphenyl]-4-(methylamino)butane-1,2-diol?
1-[4-(hydroxymethyl)-3-methoxyphenyl]-4-(methylamino)butane-1,2-diol has a molecular weight of 255.31 g/mol, XLogP of 0.19, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(hydroxymethyl)-3-methoxyphenyl]-4-(methylamino)butane-1,2-diol is sourced from PubChem (CID 171890514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).