1-(azepan-1-yl)-2-[4-bromo-2-(methylaminomethyl)phenoxy]ethanone

C16H23BrN2O2 — CID 43277454

IUPAC1-(azepan-1-yl)-2-[4-bromo-2-(methylaminomethyl)phenoxy]ethanone
SMILESCNCc1cc(Br)ccc1OCC(=O)N1CCCCCC1
InChIInChI=1S/C16H23BrN2O2/c1-18-11-13-10-14(17)6-7-15(13)21-12-16(20)19-8-4-2-3-5-9-19/h6-7,10,18H,2-5,8-9,11-12H2,1H3
InChIKeyCSFYTTGSEUPYTD-UHFFFAOYSA-N
MW355.28 g/mol
LogP2.95
Rot. Bonds5

About 1-(azepan-1-yl)-2-[4-bromo-2-(methylaminomethyl)phenoxy]ethanone

1-(azepan-1-yl)-2-[4-bromo-2-(methylaminomethyl)phenoxy]ethanone (PubChem CID 43277454) has the molecular formula C16H23BrN2O2 and a molecular weight of 355.28 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[4-bromo-2-(methylaminomethyl)phenoxy]ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[4-bromo-2-(methylaminomethyl)phenoxy]ethanone
PubChem CID43277454
Molecular FormulaC16H23BrN2O2
Molecular Weight355.28 g/mol
Exact Mass354.09
IUPAC Name1-(azepan-1-yl)-2-[4-bromo-2-(methylaminomethyl)phenoxy]ethanone
SMILESCNCc1cc(Br)ccc1OCC(=O)N1CCCCCC1
InChIInChI=1S/C16H23BrN2O2/c1-18-11-13-10-14(17)6-7-15(13)21-12-16(20)19-8-4-2-3-5-9-19/h6-7,10,18H,2-5,8-9,11-12H2,1H3
InChIKeyCSFYTTGSEUPYTD-UHFFFAOYSA-N
XLogP2.95
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.28
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-methyl-2-(methylaminomethyl)phenoxy]-1-piperidin-1-ylethanone
CID 63323495
2-[4-bromo-2-[(cyclopropylamino)methyl]phenoxy]-1-pyrrolidin-1-ylethanone
CID 43277676
2-(4-bromo-2-propan-2-ylphenoxy)-1-piperidin-1-ylethanone
CID 19201398
2-[4-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]-1-piperidin-1-ylethanone
CID 63365992
1-(azepan-1-yl)-2-(5-bromo-2-fluorophenoxy)ethanone
CID 115918563
2-[4-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]-1-pyrrolidin-1-ylethanone
CID 78932602
1-(azepan-1-yl)-2-[5-bromo-2-(1-hydroxyethyl)phenoxy]ethanone
CID 102948266
1-(azetidin-1-yl)-2-(4-bromo-2-fluorophenoxy)ethanone
CID 78799892
2-(2,4-dibromophenoxy)-1-[4-[2-(2,4-dibromophenoxy)acetyl]piperazin-1-yl]ethanone
CID 5163017
2-[2-(2-aminopropyl)-4-bromophenoxy]-1-morpholin-4-ylethanone
CID 60907715
2-(1,6-dibromonaphthalen-2-yl)oxy-1-pyrrolidin-1-ylethanone
CID 3330511
2-[2-bromo-4-(methylaminomethyl)phenoxy]-1-morpholin-4-ylethanone
CID 63045841

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[4-bromo-2-(methylaminomethyl)phenoxy]ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-[4-bromo-2-(methylaminomethyl)phenoxy]ethanone (CID 43277454) is 1-(azepan-1-yl)-2-[4-bromo-2-(methylaminomethyl)phenoxy]ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-[4-bromo-2-(methylaminomethyl)phenoxy]ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-[4-bromo-2-(methylaminomethyl)phenoxy]ethanone is CNCc1cc(Br)ccc1OCC(=O)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-[4-bromo-2-(methylaminomethyl)phenoxy]ethanone?
The InChIKey is CSFYTTGSEUPYTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O2/c1-18-11-13-10-14(17)6-7-15(13)21-12-16(20)19-8-4-2-3-5-9-19/h6-7,10,18H,2-5,8-9,11-12H2,1H3.
What are the key properties of 1-(azepan-1-yl)-2-[4-bromo-2-(methylaminomethyl)phenoxy]ethanone?
1-(azepan-1-yl)-2-[4-bromo-2-(methylaminomethyl)phenoxy]ethanone has a molecular weight of 355.28 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[4-bromo-2-(methylaminomethyl)phenoxy]ethanone is sourced from PubChem (CID 43277454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).