2-[(dimethylamino)methyl]-5,6,7-trimethoxy-3,4-dihydro-2H-naphthalen-1-one

C16H23NO4 — CID 110182452

IUPAC2-[(dimethylamino)methyl]-5,6,7-trimethoxy-3,4-dihydro-2H-naphthalen-1-one
SMILESCOc1cc2c(c(OC)c1OC)CCC(CN(C)C)C2=O
InChIInChI=1S/C16H23NO4/c1-17(2)9-10-6-7-11-12(14(10)18)8-13(19-3)16(21-5)15(11)20-4/h8,10H,6-7,9H2,1-5H3
InChIKeyWJSHZLVUKRUWFV-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.02
Rot. Bonds5

About 2-[(dimethylamino)methyl]-5,6,7-trimethoxy-3,4-dihydro-2H-naphthalen-1-one

2-[(dimethylamino)methyl]-5,6,7-trimethoxy-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 110182452) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 2-[(dimethylamino)methyl]-5,6,7-trimethoxy-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name2-[(dimethylamino)methyl]-5,6,7-trimethoxy-3,4-dihydro-2H-naphthalen-1-one
PubChem CID110182452
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name2-[(dimethylamino)methyl]-5,6,7-trimethoxy-3,4-dihydro-2H-naphthalen-1-one
SMILESCOc1cc2c(c(OC)c1OC)CCC(CN(C)C)C2=O
InChIInChI=1S/C16H23NO4/c1-17(2)9-10-6-7-11-12(14(10)18)8-13(19-3)16(21-5)15(11)20-4/h8,10H,6-7,9H2,1-5H3
InChIKeyWJSHZLVUKRUWFV-UHFFFAOYSA-N
XLogP2.02
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(dimethylamino)methyl]-5,6,7-trimethoxy-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of 2-[(dimethylamino)methyl]-5,6,7-trimethoxy-3,4-dihydro-2H-naphthalen-1-one (CID 110182452) is 2-[(dimethylamino)methyl]-5,6,7-trimethoxy-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for 2-[(dimethylamino)methyl]-5,6,7-trimethoxy-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for 2-[(dimethylamino)methyl]-5,6,7-trimethoxy-3,4-dihydro-2H-naphthalen-1-one is COc1cc2c(c(OC)c1OC)CCC(CN(C)C)C2=O.
What is the InChIKey of 2-[(dimethylamino)methyl]-5,6,7-trimethoxy-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is WJSHZLVUKRUWFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-17(2)9-10-6-7-11-12(14(10)18)8-13(19-3)16(21-5)15(11)20-4/h8,10H,6-7,9H2,1-5H3.
What are the key properties of 2-[(dimethylamino)methyl]-5,6,7-trimethoxy-3,4-dihydro-2H-naphthalen-1-one?
2-[(dimethylamino)methyl]-5,6,7-trimethoxy-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 293.36 g/mol, XLogP of 2.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(dimethylamino)methyl]-5,6,7-trimethoxy-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 110182452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).