2-(4-bromophenoxy)-1-(4-hydroxy-4-methylazepan-1-yl)ethanone

C15H20BrNO3 — CID 107406764

IUPAC2-(4-bromophenoxy)-1-(4-hydroxy-4-methylazepan-1-yl)ethanone
SMILESCC1(O)CCCN(C(=O)COc2ccc(Br)cc2)CC1
InChIInChI=1S/C15H20BrNO3/c1-15(19)7-2-9-17(10-8-15)14(18)11-20-13-5-3-12(16)4-6-13/h3-6,19H,2,7-11H2,1H3
InChIKeyXMGDCKLDNHNECX-UHFFFAOYSA-N
MW342.23 g/mol
LogP2.59
Rot. Bonds3

About 2-(4-bromophenoxy)-1-(4-hydroxy-4-methylazepan-1-yl)ethanone

2-(4-bromophenoxy)-1-(4-hydroxy-4-methylazepan-1-yl)ethanone (PubChem CID 107406764) has the molecular formula C15H20BrNO3 and a molecular weight of 342.23 g/mol. Its IUPAC name is 2-(4-bromophenoxy)-1-(4-hydroxy-4-methylazepan-1-yl)ethanone.

Molecular Properties

Compound Name2-(4-bromophenoxy)-1-(4-hydroxy-4-methylazepan-1-yl)ethanone
PubChem CID107406764
Molecular FormulaC15H20BrNO3
Molecular Weight342.23 g/mol
Exact Mass341.06
IUPAC Name2-(4-bromophenoxy)-1-(4-hydroxy-4-methylazepan-1-yl)ethanone
SMILESCC1(O)CCCN(C(=O)COc2ccc(Br)cc2)CC1
InChIInChI=1S/C15H20BrNO3/c1-15(19)7-2-9-17(10-8-15)14(18)11-20-13-5-3-12(16)4-6-13/h3-6,19H,2,7-11H2,1H3
InChIKeyXMGDCKLDNHNECX-UHFFFAOYSA-N
XLogP2.59
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.23
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-hydroxy-4-methylpiperidin-1-yl)-2-(4-methylphenoxy)ethanone
CID 80706485
2-(4-bromophenoxy)-1-[4-[2-(4-bromophenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
CID 4961230
2-(4-chlorophenoxy)-1-(4-hydroxy-4-methylpiperidin-1-yl)ethanone
CID 80706729
2-(4-chlorophenoxy)-1-(3-hydroxy-3-methylpiperidin-1-yl)ethanone
CID 115874384
2-(4-chloro-3-methylphenoxy)-1-(4-hydroxy-4-methylpiperidin-1-yl)ethanone
CID 80706987
2-(4-chlorophenoxy)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone
CID 103726935
1-[2-(4-bromophenoxy)acetyl]piperidin-4-one
CID 39451901
4-(4-bromophenoxy)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)butan-1-one
CID 103727223
(E)-3-(4-bromophenyl)-1-(4-hydroxy-4-methylazepan-1-yl)prop-2-en-1-one
CID 107406527
1-(4,4-dimethylpiperidin-1-yl)-2-(4-methylphenoxy)ethanone
CID 110738619
2-(4-bromophenoxy)-1-(2-ethyl-1,4-oxazepan-4-yl)ethanone
CID 119037619
2-[4-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenoxy]phenoxy]-1-pyrrolidin-1-ylethanone
CID 178065020

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)-1-(4-hydroxy-4-methylazepan-1-yl)ethanone?
The IUPAC name of 2-(4-bromophenoxy)-1-(4-hydroxy-4-methylazepan-1-yl)ethanone (CID 107406764) is 2-(4-bromophenoxy)-1-(4-hydroxy-4-methylazepan-1-yl)ethanone.
What is the SMILES notation for 2-(4-bromophenoxy)-1-(4-hydroxy-4-methylazepan-1-yl)ethanone?
The canonical SMILES for 2-(4-bromophenoxy)-1-(4-hydroxy-4-methylazepan-1-yl)ethanone is CC1(O)CCCN(C(=O)COc2ccc(Br)cc2)CC1.
What is the InChIKey of 2-(4-bromophenoxy)-1-(4-hydroxy-4-methylazepan-1-yl)ethanone?
The InChIKey is XMGDCKLDNHNECX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO3/c1-15(19)7-2-9-17(10-8-15)14(18)11-20-13-5-3-12(16)4-6-13/h3-6,19H,2,7-11H2,1H3.
What are the key properties of 2-(4-bromophenoxy)-1-(4-hydroxy-4-methylazepan-1-yl)ethanone?
2-(4-bromophenoxy)-1-(4-hydroxy-4-methylazepan-1-yl)ethanone has a molecular weight of 342.23 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenoxy)-1-(4-hydroxy-4-methylazepan-1-yl)ethanone is sourced from PubChem (CID 107406764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).