3-[4-bromo-2-[1-(ethylamino)ethyl]phenoxy]azepan-2-one

C16H23BrN2O2 — CID 62393069

IUPAC3-[4-bromo-2-[1-(ethylamino)ethyl]phenoxy]azepan-2-one
SMILESCCNC(C)c1cc(Br)ccc1OC1CCCCNC1=O
InChIInChI=1S/C16H23BrN2O2/c1-3-18-11(2)13-10-12(17)7-8-14(13)21-15-6-4-5-9-19-16(15)20/h7-8,10-11,15,18H,3-6,9H2,1-2H3,(H,19,20)
InChIKeySELOLEUCDRQOQT-UHFFFAOYSA-N
MW355.28 g/mol
LogP3.17
Rot. Bonds5

About 3-[4-bromo-2-[1-(ethylamino)ethyl]phenoxy]azepan-2-one

3-[4-bromo-2-[1-(ethylamino)ethyl]phenoxy]azepan-2-one (PubChem CID 62393069) has the molecular formula C16H23BrN2O2 and a molecular weight of 355.28 g/mol. Its IUPAC name is 3-[4-bromo-2-[1-(ethylamino)ethyl]phenoxy]azepan-2-one.

Molecular Properties

Compound Name3-[4-bromo-2-[1-(ethylamino)ethyl]phenoxy]azepan-2-one
PubChem CID62393069
Molecular FormulaC16H23BrN2O2
Molecular Weight355.28 g/mol
Exact Mass354.09
IUPAC Name3-[4-bromo-2-[1-(ethylamino)ethyl]phenoxy]azepan-2-one
SMILESCCNC(C)c1cc(Br)ccc1OC1CCCCNC1=O
InChIInChI=1S/C16H23BrN2O2/c1-3-18-11(2)13-10-12(17)7-8-14(13)21-15-6-4-5-9-19-16(15)20/h7-8,10-11,15,18H,3-6,9H2,1-2H3,(H,19,20)
InChIKeySELOLEUCDRQOQT-UHFFFAOYSA-N
XLogP3.17
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.28
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-(1-aminoethyl)-4-bromophenoxy]azepan-2-one
CID 62369381
3-(5-bromo-2-methylphenoxy)azepan-2-one
CID 107284075
1-[5-bromo-2-(cyclopentylmethoxy)phenyl]-N-ethylethanamine
CID 63500340
3-[4-methyl-2-[(propan-2-ylamino)methyl]phenoxy]azepan-2-one
CID 63327046
5-bromo-2-(2-oxoazepan-3-yl)oxybenzenesulfonyl chloride
CID 82910336
1-[5-bromo-2-(oxan-3-yloxy)phenyl]-N-ethylethanamine
CID 107134357
3-[2-(1-hydroxypropyl)phenoxy]azepan-2-one
CID 43503545
3-[4-[1-(ethylamino)propyl]phenoxy]azepan-2-one
CID 43280133
3-[[6-methyl-2-[(propan-2-ylamino)methyl]-3-pyridinyl]oxy]azepan-2-one
CID 79158245
1-[5-bromo-2-(4-methylpentan-2-yloxy)phenyl]-N-ethylethanamine
CID 82976432
3-[5-fluoro-2-[(1R)-1-hydroxyethyl]phenoxy]azepan-2-one
CID 78932648
1-(5-bromo-2-cycloheptyloxyphenyl)-N-methylethanamine
CID 82926596

Frequently Asked Questions

What is the IUPAC name of 3-[4-bromo-2-[1-(ethylamino)ethyl]phenoxy]azepan-2-one?
The IUPAC name of 3-[4-bromo-2-[1-(ethylamino)ethyl]phenoxy]azepan-2-one (CID 62393069) is 3-[4-bromo-2-[1-(ethylamino)ethyl]phenoxy]azepan-2-one.
What is the SMILES notation for 3-[4-bromo-2-[1-(ethylamino)ethyl]phenoxy]azepan-2-one?
The canonical SMILES for 3-[4-bromo-2-[1-(ethylamino)ethyl]phenoxy]azepan-2-one is CCNC(C)c1cc(Br)ccc1OC1CCCCNC1=O.
What is the InChIKey of 3-[4-bromo-2-[1-(ethylamino)ethyl]phenoxy]azepan-2-one?
The InChIKey is SELOLEUCDRQOQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O2/c1-3-18-11(2)13-10-12(17)7-8-14(13)21-15-6-4-5-9-19-16(15)20/h7-8,10-11,15,18H,3-6,9H2,1-2H3,(H,19,20).
What are the key properties of 3-[4-bromo-2-[1-(ethylamino)ethyl]phenoxy]azepan-2-one?
3-[4-bromo-2-[1-(ethylamino)ethyl]phenoxy]azepan-2-one has a molecular weight of 355.28 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-bromo-2-[1-(ethylamino)ethyl]phenoxy]azepan-2-one is sourced from PubChem (CID 62393069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).