1-(azepan-1-yl)-2-(4-bromo-3,5-dimethylphenoxy)propan-1-one

C17H24BrNO2 — CID 107723487

IUPAC1-(azepan-1-yl)-2-(4-bromo-3,5-dimethylphenoxy)propan-1-one
SMILESCc1cc(OC(C)C(=O)N2CCCCCC2)cc(C)c1Br
InChIInChI=1S/C17H24BrNO2/c1-12-10-15(11-13(2)16(12)18)21-14(3)17(20)19-8-6-4-5-7-9-19/h10-11,14H,4-9H2,1-3H3
InChIKeyXAVLRINUIYQMHK-UHFFFAOYSA-N
MW354.29 g/mol
LogP4.24
Rot. Bonds3

About 1-(azepan-1-yl)-2-(4-bromo-3,5-dimethylphenoxy)propan-1-one

1-(azepan-1-yl)-2-(4-bromo-3,5-dimethylphenoxy)propan-1-one (PubChem CID 107723487) has the molecular formula C17H24BrNO2 and a molecular weight of 354.29 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-(4-bromo-3,5-dimethylphenoxy)propan-1-one.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-(4-bromo-3,5-dimethylphenoxy)propan-1-one
PubChem CID107723487
Molecular FormulaC17H24BrNO2
Molecular Weight354.29 g/mol
Exact Mass353.10
IUPAC Name1-(azepan-1-yl)-2-(4-bromo-3,5-dimethylphenoxy)propan-1-one
SMILESCc1cc(OC(C)C(=O)N2CCCCCC2)cc(C)c1Br
InChIInChI=1S/C17H24BrNO2/c1-12-10-15(11-13(2)16(12)18)21-14(3)17(20)19-8-6-4-5-7-9-19/h10-11,14H,4-9H2,1-3H3
InChIKeyXAVLRINUIYQMHK-UHFFFAOYSA-N
XLogP4.24
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.29
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-bromo-3-methylphenoxy)-1-piperidin-1-ylpropan-1-one
CID 83133278
2-(4-bromo-3,5-dimethylphenoxy)-1-piperazin-1-ylpropan-1-one
CID 107724467
2-(4-chloro-3,5-dimethylphenoxy)-1-piperidin-1-ylpropan-1-one
CID 2969657
(2R)-2-(6-bromonaphthalen-2-yl)oxy-1-piperidin-1-ylpropan-1-one
CID 7916276
2-(4-bromo-3-fluorophenoxy)-1-piperidin-1-ylpropan-1-one
CID 65202836
(2S)-2-(4-methylphenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 94299244
2-methyl-4-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)oxybenzenesulfonamide
CID 82915807
2-(3,4-dichlorophenoxy)-1-piperidin-1-ylpropan-1-one
CID 112787311
2-(3,4-difluorophenoxy)-1-piperidin-1-ylpropan-1-one
CID 112788400
(2R)-2-(2-bromophenoxy)-1-piperidin-1-ylpropan-1-one
CID 28825799
(2R)-1-(azepan-1-yl)-2-(2,3,5-trimethylphenoxy)propan-1-one
CID 92677756
(2R)-2-[4-(4-bromophenyl)phenoxy]-1-pyrrolidin-1-ylpropan-1-one
CID 8587224

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-(4-bromo-3,5-dimethylphenoxy)propan-1-one?
The IUPAC name of 1-(azepan-1-yl)-2-(4-bromo-3,5-dimethylphenoxy)propan-1-one (CID 107723487) is 1-(azepan-1-yl)-2-(4-bromo-3,5-dimethylphenoxy)propan-1-one.
What is the SMILES notation for 1-(azepan-1-yl)-2-(4-bromo-3,5-dimethylphenoxy)propan-1-one?
The canonical SMILES for 1-(azepan-1-yl)-2-(4-bromo-3,5-dimethylphenoxy)propan-1-one is Cc1cc(OC(C)C(=O)N2CCCCCC2)cc(C)c1Br.
What is the InChIKey of 1-(azepan-1-yl)-2-(4-bromo-3,5-dimethylphenoxy)propan-1-one?
The InChIKey is XAVLRINUIYQMHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrNO2/c1-12-10-15(11-13(2)16(12)18)21-14(3)17(20)19-8-6-4-5-7-9-19/h10-11,14H,4-9H2,1-3H3.
What are the key properties of 1-(azepan-1-yl)-2-(4-bromo-3,5-dimethylphenoxy)propan-1-one?
1-(azepan-1-yl)-2-(4-bromo-3,5-dimethylphenoxy)propan-1-one has a molecular weight of 354.29 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-(4-bromo-3,5-dimethylphenoxy)propan-1-one is sourced from PubChem (CID 107723487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).