1-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]-4-(methylamino)butane-1,2-diol

C14H23NO5 — CID 171891107

IUPAC1-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]-4-(methylamino)butane-1,2-diol
SMILESCNCCC(O)C(O)c1c(OC)cc(CO)cc1OC
InChIInChI=1S/C14H23NO5/c1-15-5-4-10(17)14(18)13-11(19-2)6-9(8-16)7-12(13)20-3/h6-7,10,14-18H,4-5,8H2,1-3H3
InChIKeyWVTXEBHKSJNFFP-UHFFFAOYSA-N
MW285.34 g/mol
LogP0.20
Rot. Bonds8

About 1-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]-4-(methylamino)butane-1,2-diol

1-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]-4-(methylamino)butane-1,2-diol (PubChem CID 171891107) has the molecular formula C14H23NO5 and a molecular weight of 285.34 g/mol. Its IUPAC name is 1-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]-4-(methylamino)butane-1,2-diol.

Molecular Properties

Compound Name1-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]-4-(methylamino)butane-1,2-diol
PubChem CID171891107
Molecular FormulaC14H23NO5
Molecular Weight285.34 g/mol
Exact Mass285.16
IUPAC Name1-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]-4-(methylamino)butane-1,2-diol
SMILESCNCCC(O)C(O)c1c(OC)cc(CO)cc1OC
InChIInChI=1S/C14H23NO5/c1-15-5-4-10(17)14(18)13-11(19-2)6-9(8-16)7-12(13)20-3/h6-7,10,14-18H,4-5,8H2,1-3H3
InChIKeyWVTXEBHKSJNFFP-UHFFFAOYSA-N
XLogP0.20
TPSA91.18 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 50.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]-4-sulfanylbutane-1,2-diol
CID 171874982
1-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]propane-1,2,3-triol
CID 170818728
1-[4-(hydroxymethyl)-3-methoxyphenyl]-4-(methylamino)butane-1,2-diol
CID 171890514
4-(methylamino)-1-(3,4,5-trimethoxyphenyl)butane-1,2-diol
CID 171891111
S-[3,4-dihydroxy-4-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]butyl] ethanethioate
CID 171876774
1-(4-hydroxy-3-methoxyphenyl)-4-(methylamino)butane-1,2-diol
CID 171890088
1-(4-methoxy-2,5-dimethylphenyl)-4-(methylamino)butane-1,2-diol
CID 171890556
1-[2-fluoro-4-(hydroxymethyl)phenyl]-4-(methylamino)butane-1,2-diol
CID 171890128
1-(4-hydroxy-2,6-dimethylphenyl)-4-(methylamino)butane-1,2-diol
CID 171890167
1-[2-fluoro-5-(hydroxymethyl)phenyl]-4-(methylamino)butane-1,2-diol
CID 171890126
1-(4-fluoro-3,5-dimethylphenyl)-4-(methylamino)butane-1,2-diol
CID 171890049
1-(2,6-dimethylphenyl)-4-(methylamino)butane-1,2-diol
CID 171889774

Frequently Asked Questions

What is the IUPAC name of 1-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]-4-(methylamino)butane-1,2-diol?
The IUPAC name of 1-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]-4-(methylamino)butane-1,2-diol (CID 171891107) is 1-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]-4-(methylamino)butane-1,2-diol.
What is the SMILES notation for 1-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]-4-(methylamino)butane-1,2-diol?
The canonical SMILES for 1-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]-4-(methylamino)butane-1,2-diol is CNCCC(O)C(O)c1c(OC)cc(CO)cc1OC.
What is the InChIKey of 1-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]-4-(methylamino)butane-1,2-diol?
The InChIKey is WVTXEBHKSJNFFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO5/c1-15-5-4-10(17)14(18)13-11(19-2)6-9(8-16)7-12(13)20-3/h6-7,10,14-18H,4-5,8H2,1-3H3.
What are the key properties of 1-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]-4-(methylamino)butane-1,2-diol?
1-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]-4-(methylamino)butane-1,2-diol has a molecular weight of 285.34 g/mol, XLogP of 0.20, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]-4-(methylamino)butane-1,2-diol is sourced from PubChem (CID 171891107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).