1-(azepan-1-yl)-2-(4-bromo-2-methylphenoxy)ethanone

C15H20BrNO2 — CID 803031

IUPAC1-(azepan-1-yl)-2-(4-bromo-2-methylphenoxy)ethanone
SMILESCc1cc(Br)ccc1OCC(=O)N1CCCCCC1
InChIInChI=1S/C15H20BrNO2/c1-12-10-13(16)6-7-14(12)19-11-15(18)17-8-4-2-3-5-9-17/h6-7,10H,2-5,8-9,11H2,1H3
InChIKeyKEJQEZJGQURNPW-UHFFFAOYSA-N
MW326.23 g/mol
LogP3.54
Rot. Bonds3

About 1-(azepan-1-yl)-2-(4-bromo-2-methylphenoxy)ethanone

1-(azepan-1-yl)-2-(4-bromo-2-methylphenoxy)ethanone (PubChem CID 803031) has the molecular formula C15H20BrNO2 and a molecular weight of 326.23 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-(4-bromo-2-methylphenoxy)ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-(4-bromo-2-methylphenoxy)ethanone
PubChem CID803031
Molecular FormulaC15H20BrNO2
Molecular Weight326.23 g/mol
Exact Mass325.07
IUPAC Name1-(azepan-1-yl)-2-(4-bromo-2-methylphenoxy)ethanone
SMILESCc1cc(Br)ccc1OCC(=O)N1CCCCCC1
InChIInChI=1S/C15H20BrNO2/c1-12-10-13(16)6-7-14(12)19-11-15(18)17-8-4-2-3-5-9-17/h6-7,10H,2-5,8-9,11H2,1H3
InChIKeyKEJQEZJGQURNPW-UHFFFAOYSA-N
XLogP3.54
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.23
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-bromo-2-methylphenoxy)-N-cyclopentylacetamide
CID 803345
1-[2-(4-Bromo-2-methylphenoxy)ethyl]pyrrolidine oxalate
CID 2923008
2-(4-Bromophenoxy)-1-(4-methyl-1,4-diazepan-1-yl)ethanone
CID 6467438
1-(Azepan-1-yl)-2-(2-bromo-4-tert-butylphenoxy)ethanone
CID 2202481
2-(2-Bromo-4-methylphenoxy)-1-(piperidin-1-yl)ethanone
CID 795328
2-(2-Bromo-4-methylphenoxy)-1-(4-methylpiperazin-1-yl)ethanone
CID 868012
1-(Azepan-1-yl)-2-(2,4-dimethylphenoxy)ethanone
CID 891447
1-(1-Azepanyl)-2-(2-bromo-4-propan-2-ylphenoxy)ethanone
CID 1319018
1-[(4-Bromophenoxy)acetyl]-3-phenylpyrrolidine
CID 2907732
2-{4-bromo-2-[(propylamino)methyl]phenoxy}-N-(2-phenylethyl)acetamide
CID 7027059
1-(Azocan-1-yl)-2-(2-methylphenoxy)ethanone
CID 6464989
Ethyl 1-[(4-bromo-2-methylphenoxy)acetyl]-4-piperidinecarboxylate
CID 1048437

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-(4-bromo-2-methylphenoxy)ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-(4-bromo-2-methylphenoxy)ethanone (CID 803031) is 1-(azepan-1-yl)-2-(4-bromo-2-methylphenoxy)ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-(4-bromo-2-methylphenoxy)ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-(4-bromo-2-methylphenoxy)ethanone is Cc1cc(Br)ccc1OCC(=O)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-(4-bromo-2-methylphenoxy)ethanone?
The InChIKey is KEJQEZJGQURNPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO2/c1-12-10-13(16)6-7-14(12)19-11-15(18)17-8-4-2-3-5-9-17/h6-7,10H,2-5,8-9,11H2,1H3.
What are the key properties of 1-(azepan-1-yl)-2-(4-bromo-2-methylphenoxy)ethanone?
1-(azepan-1-yl)-2-(4-bromo-2-methylphenoxy)ethanone has a molecular weight of 326.23 g/mol, XLogP of 3.54, 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-2-methylphenoxy)ethanone is sourced from PubChem (CID 803031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).