2-(1,4-diphenylbutoxy)-3,4-dihydro-2H-naphthalen-1-one;methanamine

C27H31NO2 — CID 21287542

IUPAC2-(1,4-diphenylbutoxy)-3,4-dihydro-2H-naphthalen-1-one;methanamine
SMILESCN.O=C1c2ccccc2CCC1OC(CCCc1ccccc1)c1ccccc1
InChIInChI=1S/C26H26O2.CH5N/c27-26-23-16-8-7-13-21(23)18-19-25(26)28-24(22-14-5-2-6-15-22)17-9-12-20-10-3-1-4-11-20;1-2/h1-8,10-11,13-16,24-25H,9,12,17-19H2;2H2,1H3
InChIKeyVDHZFXWMYAUKEL-UHFFFAOYSA-N
MW401.55 g/mol
LogP5.54
Rot. Bonds7

About 2-(1,4-diphenylbutoxy)-3,4-dihydro-2H-naphthalen-1-one;methanamine

2-(1,4-diphenylbutoxy)-3,4-dihydro-2H-naphthalen-1-one;methanamine (PubChem CID 21287542) has the molecular formula C27H31NO2 and a molecular weight of 401.55 g/mol. Its IUPAC name is 2-(1,4-diphenylbutoxy)-3,4-dihydro-2H-naphthalen-1-one;methanamine.

Molecular Properties

Compound Name2-(1,4-diphenylbutoxy)-3,4-dihydro-2H-naphthalen-1-one;methanamine
PubChem CID21287542
Molecular FormulaC27H31NO2
Molecular Weight401.55 g/mol
Exact Mass401.24
IUPAC Name2-(1,4-diphenylbutoxy)-3,4-dihydro-2H-naphthalen-1-one;methanamine
SMILESCN.O=C1c2ccccc2CCC1OC(CCCc1ccccc1)c1ccccc1
InChIInChI=1S/C26H26O2.CH5N/c27-26-23-16-8-7-13-21(23)18-19-25(26)28-24(22-14-5-2-6-15-22)17-9-12-20-10-3-1-4-11-20;1-2/h1-8,10-11,13-16,24-25H,9,12,17-19H2;2H2,1H3
InChIKeyVDHZFXWMYAUKEL-UHFFFAOYSA-N
XLogP5.54
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.55
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diphenylbutoxy)-3,4-dihydro-2H-naphthalen-1-one;methanamine?
The IUPAC name of 2-(1,4-diphenylbutoxy)-3,4-dihydro-2H-naphthalen-1-one;methanamine (CID 21287542) is 2-(1,4-diphenylbutoxy)-3,4-dihydro-2H-naphthalen-1-one;methanamine.
What is the SMILES notation for 2-(1,4-diphenylbutoxy)-3,4-dihydro-2H-naphthalen-1-one;methanamine?
The canonical SMILES for 2-(1,4-diphenylbutoxy)-3,4-dihydro-2H-naphthalen-1-one;methanamine is CN.O=C1c2ccccc2CCC1OC(CCCc1ccccc1)c1ccccc1.
What is the InChIKey of 2-(1,4-diphenylbutoxy)-3,4-dihydro-2H-naphthalen-1-one;methanamine?
The InChIKey is VDHZFXWMYAUKEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26O2.CH5N/c27-26-23-16-8-7-13-21(23)18-19-25(26)28-24(22-14-5-2-6-15-22)17-9-12-20-10-3-1-4-11-20;1-2/h1-8,10-11,13-16,24-25H,9,12,17-19H2;2H2,1H3.
What are the key properties of 2-(1,4-diphenylbutoxy)-3,4-dihydro-2H-naphthalen-1-one;methanamine?
2-(1,4-diphenylbutoxy)-3,4-dihydro-2H-naphthalen-1-one;methanamine has a molecular weight of 401.55 g/mol, XLogP of 5.54, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diphenylbutoxy)-3,4-dihydro-2H-naphthalen-1-one;methanamine is sourced from PubChem (CID 21287542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).