6-(1,3-dimethylazepan-4-yl)oxy-3,4-dihydro-2H-naphthalen-1-one

C18H25NO2 — CID 21287296

IUPAC6-(1,3-dimethylazepan-4-yl)oxy-3,4-dihydro-2H-naphthalen-1-one
SMILESCC1CN(C)CCCC1Oc1ccc2c(c1)CCCC2=O
InChIInChI=1S/C18H25NO2/c1-13-12-19(2)10-4-7-18(13)21-15-8-9-16-14(11-15)5-3-6-17(16)20/h8-9,11,13,18H,3-7,10,12H2,1-2H3
InChIKeyPJJFYQJJQKPEJA-UHFFFAOYSA-N
MW287.40 g/mol
LogP3.31
Rot. Bonds2

About 6-(1,3-dimethylazepan-4-yl)oxy-3,4-dihydro-2H-naphthalen-1-one

6-(1,3-dimethylazepan-4-yl)oxy-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 21287296) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is 6-(1,3-dimethylazepan-4-yl)oxy-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name6-(1,3-dimethylazepan-4-yl)oxy-3,4-dihydro-2H-naphthalen-1-one
PubChem CID21287296
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Name6-(1,3-dimethylazepan-4-yl)oxy-3,4-dihydro-2H-naphthalen-1-one
SMILESCC1CN(C)CCCC1Oc1ccc2c(c1)CCCC2=O
InChIInChI=1S/C18H25NO2/c1-13-12-19(2)10-4-7-18(13)21-15-8-9-16-14(11-15)5-3-6-17(16)20/h8-9,11,13,18H,3-7,10,12H2,1-2H3
InChIKeyPJJFYQJJQKPEJA-UHFFFAOYSA-N
XLogP3.31
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(1,3-dimethylazepan-4-yl)oxy-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of 6-(1,3-dimethylazepan-4-yl)oxy-3,4-dihydro-2H-naphthalen-1-one (CID 21287296) is 6-(1,3-dimethylazepan-4-yl)oxy-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for 6-(1,3-dimethylazepan-4-yl)oxy-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for 6-(1,3-dimethylazepan-4-yl)oxy-3,4-dihydro-2H-naphthalen-1-one is CC1CN(C)CCCC1Oc1ccc2c(c1)CCCC2=O.
What is the InChIKey of 6-(1,3-dimethylazepan-4-yl)oxy-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is PJJFYQJJQKPEJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO2/c1-13-12-19(2)10-4-7-18(13)21-15-8-9-16-14(11-15)5-3-6-17(16)20/h8-9,11,13,18H,3-7,10,12H2,1-2H3.
What are the key properties of 6-(1,3-dimethylazepan-4-yl)oxy-3,4-dihydro-2H-naphthalen-1-one?
6-(1,3-dimethylazepan-4-yl)oxy-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 287.40 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-dimethylazepan-4-yl)oxy-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 21287296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).