(2,5-dihydroxyphenyl)-(4,4-dimethylazepan-1-yl)methanone

C15H21NO3 — CID 107723207

IUPAC(2,5-dihydroxyphenyl)-(4,4-dimethylazepan-1-yl)methanone
SMILESCC1(C)CCCN(C(=O)c2cc(O)ccc2O)CC1
InChIInChI=1S/C15H21NO3/c1-15(2)6-3-8-16(9-7-15)14(19)12-10-11(17)4-5-13(12)18/h4-5,10,17-18H,3,6-9H2,1-2H3
InChIKeyWSSTZBPFEWDCEK-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.75
Rot. Bonds1

About (2,5-dihydroxyphenyl)-(4,4-dimethylazepan-1-yl)methanone

(2,5-dihydroxyphenyl)-(4,4-dimethylazepan-1-yl)methanone (PubChem CID 107723207) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is (2,5-dihydroxyphenyl)-(4,4-dimethylazepan-1-yl)methanone.

Molecular Properties

Compound Name(2,5-dihydroxyphenyl)-(4,4-dimethylazepan-1-yl)methanone
PubChem CID107723207
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name(2,5-dihydroxyphenyl)-(4,4-dimethylazepan-1-yl)methanone
SMILESCC1(C)CCCN(C(=O)c2cc(O)ccc2O)CC1
InChIInChI=1S/C15H21NO3/c1-15(2)6-3-8-16(9-7-15)14(19)12-10-11(17)4-5-13(12)18/h4-5,10,17-18H,3,6-9H2,1-2H3
InChIKeyWSSTZBPFEWDCEK-UHFFFAOYSA-N
XLogP2.75
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxyphenyl)-(4,4-dimethylazepan-1-yl)methanone?
The IUPAC name of (2,5-dihydroxyphenyl)-(4,4-dimethylazepan-1-yl)methanone (CID 107723207) is (2,5-dihydroxyphenyl)-(4,4-dimethylazepan-1-yl)methanone.
What is the SMILES notation for (2,5-dihydroxyphenyl)-(4,4-dimethylazepan-1-yl)methanone?
The canonical SMILES for (2,5-dihydroxyphenyl)-(4,4-dimethylazepan-1-yl)methanone is CC1(C)CCCN(C(=O)c2cc(O)ccc2O)CC1.
What is the InChIKey of (2,5-dihydroxyphenyl)-(4,4-dimethylazepan-1-yl)methanone?
The InChIKey is WSSTZBPFEWDCEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-15(2)6-3-8-16(9-7-15)14(19)12-10-11(17)4-5-13(12)18/h4-5,10,17-18H,3,6-9H2,1-2H3.
What are the key properties of (2,5-dihydroxyphenyl)-(4,4-dimethylazepan-1-yl)methanone?
(2,5-dihydroxyphenyl)-(4,4-dimethylazepan-1-yl)methanone has a molecular weight of 263.34 g/mol, XLogP of 2.75, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxyphenyl)-(4,4-dimethylazepan-1-yl)methanone is sourced from PubChem (CID 107723207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).