1-[5-[1,2-dihydroxy-4-(methylamino)butyl]-2-hydroxyphenyl]ethanone

C13H19NO4 — CID 171890501

IUPAC1-[5-[1,2-dihydroxy-4-(methylamino)butyl]-2-hydroxyphenyl]ethanone
SMILESCNCCC(O)C(O)c1ccc(O)c(C(C)=O)c1
InChIInChI=1S/C13H19NO4/c1-8(15)10-7-9(3-4-11(10)16)13(18)12(17)5-6-14-2/h3-4,7,12-14,16-18H,5-6H2,1-2H3
InChIKeyXZCDVVPGPGODOD-UHFFFAOYSA-N
MW253.30 g/mol
LogP0.60
Rot. Bonds6

About 1-[5-[1,2-dihydroxy-4-(methylamino)butyl]-2-hydroxyphenyl]ethanone

1-[5-[1,2-dihydroxy-4-(methylamino)butyl]-2-hydroxyphenyl]ethanone (PubChem CID 171890501) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 1-[5-[1,2-dihydroxy-4-(methylamino)butyl]-2-hydroxyphenyl]ethanone.

Molecular Properties

Compound Name1-[5-[1,2-dihydroxy-4-(methylamino)butyl]-2-hydroxyphenyl]ethanone
PubChem CID171890501
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name1-[5-[1,2-dihydroxy-4-(methylamino)butyl]-2-hydroxyphenyl]ethanone
SMILESCNCCC(O)C(O)c1ccc(O)c(C(C)=O)c1
InChIInChI=1S/C13H19NO4/c1-8(15)10-7-9(3-4-11(10)16)13(18)12(17)5-6-14-2/h3-4,7,12-14,16-18H,5-6H2,1-2H3
InChIKeyXZCDVVPGPGODOD-UHFFFAOYSA-N
XLogP0.60
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 50.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-(4-chloro-1,2-dihydroxybutyl)-2-hydroxyphenyl]ethanone
CID 171894084
1-[5-(1,2-dihydroxy-3-sulfanylpropyl)-2-hydroxyphenyl]ethanone
CID 170820160
1-(3-chloro-4-hydroxyphenyl)-4-(methylamino)butane-1,2-diol
CID 171889814
2-bromo-5-[1,2-dihydroxy-4-(methylamino)butyl]benzoic acid
CID 171891351
4-(3-acetyl-4-hydroxyphenyl)-3,4-dihydroxybutanenitrile
CID 171901250
1-(4-hydroxy-3-methoxyphenyl)-4-(methylamino)butane-1,2-diol
CID 171890088
5-[1,2-dihydroxy-3-(methylamino)propyl]-2-hydroxybenzamide
CID 171858406
ethyl 2-amino-5-[1,2-dihydroxy-4-(methylamino)butyl]benzoate
CID 171891137
N-[4-(3-bromo-4-hydroxyphenyl)-3,4-dihydroxybutyl]acetamide
CID 171884139
1-(3,4-difluorophenyl)-4-(methylamino)butane-1,2-diol
CID 171889799
1-[5-[1,2-dihydroxy-4-(methylamino)butyl]-2,4-difluorophenyl]ethanone
CID 171890813
methyl 2-hydroxy-5-(1,2,3-trihydroxypropyl)benzoate
CID 170818438

Frequently Asked Questions

What is the IUPAC name of 1-[5-[1,2-dihydroxy-4-(methylamino)butyl]-2-hydroxyphenyl]ethanone?
The IUPAC name of 1-[5-[1,2-dihydroxy-4-(methylamino)butyl]-2-hydroxyphenyl]ethanone (CID 171890501) is 1-[5-[1,2-dihydroxy-4-(methylamino)butyl]-2-hydroxyphenyl]ethanone.
What is the SMILES notation for 1-[5-[1,2-dihydroxy-4-(methylamino)butyl]-2-hydroxyphenyl]ethanone?
The canonical SMILES for 1-[5-[1,2-dihydroxy-4-(methylamino)butyl]-2-hydroxyphenyl]ethanone is CNCCC(O)C(O)c1ccc(O)c(C(C)=O)c1.
What is the InChIKey of 1-[5-[1,2-dihydroxy-4-(methylamino)butyl]-2-hydroxyphenyl]ethanone?
The InChIKey is XZCDVVPGPGODOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-8(15)10-7-9(3-4-11(10)16)13(18)12(17)5-6-14-2/h3-4,7,12-14,16-18H,5-6H2,1-2H3.
What are the key properties of 1-[5-[1,2-dihydroxy-4-(methylamino)butyl]-2-hydroxyphenyl]ethanone?
1-[5-[1,2-dihydroxy-4-(methylamino)butyl]-2-hydroxyphenyl]ethanone has a molecular weight of 253.30 g/mol, XLogP of 0.60, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[1,2-dihydroxy-4-(methylamino)butyl]-2-hydroxyphenyl]ethanone is sourced from PubChem (CID 171890501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).