1-(3,4-dihydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)-2-(dimethylamino)ethanone

C14H19NO3 — CID 170896207

IUPAC1-(3,4-dihydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)-2-(dimethylamino)ethanone
SMILESCN(C)CC(=O)c1cc2c(c(O)c1O)CCCC2
InChIInChI=1S/C14H19NO3/c1-15(2)8-12(16)11-7-9-5-3-4-6-10(9)13(17)14(11)18/h7,17-18H,3-6,8H2,1-2H3
InChIKeyBUHHDXMIMHOVGQ-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.72
Rot. Bonds3

About 1-(3,4-dihydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)-2-(dimethylamino)ethanone

1-(3,4-dihydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)-2-(dimethylamino)ethanone (PubChem CID 170896207) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 1-(3,4-dihydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)-2-(dimethylamino)ethanone.

Molecular Properties

Compound Name1-(3,4-dihydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)-2-(dimethylamino)ethanone
PubChem CID170896207
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name1-(3,4-dihydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)-2-(dimethylamino)ethanone
SMILESCN(C)CC(=O)c1cc2c(c(O)c1O)CCCC2
InChIInChI=1S/C14H19NO3/c1-15(2)8-12(16)11-7-9-5-3-4-6-10(9)13(17)14(11)18/h7,17-18H,3-6,8H2,1-2H3
InChIKeyBUHHDXMIMHOVGQ-UHFFFAOYSA-N
XLogP1.72
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)-2-(dimethylamino)ethanone?
The IUPAC name of 1-(3,4-dihydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)-2-(dimethylamino)ethanone (CID 170896207) is 1-(3,4-dihydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)-2-(dimethylamino)ethanone.
What is the SMILES notation for 1-(3,4-dihydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)-2-(dimethylamino)ethanone?
The canonical SMILES for 1-(3,4-dihydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)-2-(dimethylamino)ethanone is CN(C)CC(=O)c1cc2c(c(O)c1O)CCCC2.
What is the InChIKey of 1-(3,4-dihydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)-2-(dimethylamino)ethanone?
The InChIKey is BUHHDXMIMHOVGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-15(2)8-12(16)11-7-9-5-3-4-6-10(9)13(17)14(11)18/h7,17-18H,3-6,8H2,1-2H3.
What are the key properties of 1-(3,4-dihydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)-2-(dimethylamino)ethanone?
1-(3,4-dihydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)-2-(dimethylamino)ethanone has a molecular weight of 249.31 g/mol, XLogP of 1.72, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)-2-(dimethylamino)ethanone is sourced from PubChem (CID 170896207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).