1-(3,4-dihydroxyphenyl)-2-(1,2,3,4-tetrahydronaphthalen-2-ylamino)ethanone

C18H19NO3 — CID 27718

IUPAC1-(3,4-dihydroxyphenyl)-2-(1,2,3,4-tetrahydronaphthalen-2-ylamino)ethanone
SMILESO=C(CNC1CCc2ccccc2C1)c1ccc(O)c(O)c1
InChIInChI=1S/C18H19NO3/c20-16-8-6-14(10-17(16)21)18(22)11-19-15-7-5-12-3-1-2-4-13(12)9-15/h1-4,6,8,10,15,19-21H,5,7,9,11H2
InChIKeyJMOUGBQKIVGBAL-UHFFFAOYSA-N
MW297.35 g/mol
LogP2.43
Rot. Bonds4

About 1-(3,4-dihydroxyphenyl)-2-(1,2,3,4-tetrahydronaphthalen-2-ylamino)ethanone

1-(3,4-dihydroxyphenyl)-2-(1,2,3,4-tetrahydronaphthalen-2-ylamino)ethanone (PubChem CID 27718) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is 1-(3,4-dihydroxyphenyl)-2-(1,2,3,4-tetrahydronaphthalen-2-ylamino)ethanone.

Molecular Properties

Compound Name1-(3,4-dihydroxyphenyl)-2-(1,2,3,4-tetrahydronaphthalen-2-ylamino)ethanone
PubChem CID27718
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Name1-(3,4-dihydroxyphenyl)-2-(1,2,3,4-tetrahydronaphthalen-2-ylamino)ethanone
SMILESO=C(CNC1CCc2ccccc2C1)c1ccc(O)c(O)c1
InChIInChI=1S/C18H19NO3/c20-16-8-6-14(10-17(16)21)18(22)11-19-15-7-5-12-3-1-2-4-13(12)9-15/h1-4,6,8,10,15,19-21H,5,7,9,11H2
InChIKeyJMOUGBQKIVGBAL-UHFFFAOYSA-N
XLogP2.43
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 52.43
H-Bond Donors ≤ 53
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-dihydroxyphenyl)-2-(1,2,3,4-tetrahydronaphthalen-2-ylamino)ethanone?
The IUPAC name of 1-(3,4-dihydroxyphenyl)-2-(1,2,3,4-tetrahydronaphthalen-2-ylamino)ethanone (CID 27718) is 1-(3,4-dihydroxyphenyl)-2-(1,2,3,4-tetrahydronaphthalen-2-ylamino)ethanone.
What is the SMILES notation for 1-(3,4-dihydroxyphenyl)-2-(1,2,3,4-tetrahydronaphthalen-2-ylamino)ethanone?
The canonical SMILES for 1-(3,4-dihydroxyphenyl)-2-(1,2,3,4-tetrahydronaphthalen-2-ylamino)ethanone is O=C(CNC1CCc2ccccc2C1)c1ccc(O)c(O)c1.
What is the InChIKey of 1-(3,4-dihydroxyphenyl)-2-(1,2,3,4-tetrahydronaphthalen-2-ylamino)ethanone?
The InChIKey is JMOUGBQKIVGBAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3/c20-16-8-6-14(10-17(16)21)18(22)11-19-15-7-5-12-3-1-2-4-13(12)9-15/h1-4,6,8,10,15,19-21H,5,7,9,11H2.
What are the key properties of 1-(3,4-dihydroxyphenyl)-2-(1,2,3,4-tetrahydronaphthalen-2-ylamino)ethanone?
1-(3,4-dihydroxyphenyl)-2-(1,2,3,4-tetrahydronaphthalen-2-ylamino)ethanone has a molecular weight of 297.35 g/mol, XLogP of 2.43, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydroxyphenyl)-2-(1,2,3,4-tetrahydronaphthalen-2-ylamino)ethanone is sourced from PubChem (CID 27718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).