3-[2-(1-aminoethyl)-4-bromophenoxy]azepan-2-one

C14H19BrN2O2 — CID 62369381

IUPAC3-[2-(1-aminoethyl)-4-bromophenoxy]azepan-2-one
SMILESCC(N)c1cc(Br)ccc1OC1CCCCNC1=O
InChIInChI=1S/C14H19BrN2O2/c1-9(16)11-8-10(15)5-6-12(11)19-13-4-2-3-7-17-14(13)18/h5-6,8-9,13H,2-4,7,16H2,1H3,(H,17,18)
InChIKeyWRADRUFOMHJBRV-UHFFFAOYSA-N
MW327.22 g/mol
LogP2.52
Rot. Bonds3

About 3-[2-(1-aminoethyl)-4-bromophenoxy]azepan-2-one

3-[2-(1-aminoethyl)-4-bromophenoxy]azepan-2-one (PubChem CID 62369381) has the molecular formula C14H19BrN2O2 and a molecular weight of 327.22 g/mol. Its IUPAC name is 3-[2-(1-aminoethyl)-4-bromophenoxy]azepan-2-one.

Molecular Properties

Compound Name3-[2-(1-aminoethyl)-4-bromophenoxy]azepan-2-one
PubChem CID62369381
Molecular FormulaC14H19BrN2O2
Molecular Weight327.22 g/mol
Exact Mass326.06
IUPAC Name3-[2-(1-aminoethyl)-4-bromophenoxy]azepan-2-one
SMILESCC(N)c1cc(Br)ccc1OC1CCCCNC1=O
InChIInChI=1S/C14H19BrN2O2/c1-9(16)11-8-10(15)5-6-12(11)19-13-4-2-3-7-17-14(13)18/h5-6,8-9,13H,2-4,7,16H2,1H3,(H,17,18)
InChIKeyWRADRUFOMHJBRV-UHFFFAOYSA-N
XLogP2.52
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-bromo-2-[1-(ethylamino)ethyl]phenoxy]azepan-2-one
CID 62393069
3-(5-bromo-2-methylphenoxy)azepan-2-one
CID 107284075
(1S)-1-(5-bromo-2-cycloheptyloxyphenyl)ethanamine
CID 82926734
1-(5-bromo-2-cyclohexyloxyphenyl)ethanamine
CID 62369537
5-bromo-2-(2-oxoazepan-3-yl)oxybenzenesulfonyl chloride
CID 82910336
3-[5-fluoro-2-[(1R)-1-hydroxyethyl]phenoxy]azepan-2-one
CID 78932648
1-[5-bromo-2-(2-ethylcyclohexyl)oxyphenyl]ethanamine
CID 63863014
2-[2-[(1S)-1-aminoethyl]-4-bromophenoxy]cyclopentan-1-ol
CID 63367803
3-[4-methyl-2-[(propan-2-ylamino)methyl]phenoxy]azepan-2-one
CID 63327046
3-(2-aminopropoxy)azepan-2-one
CID 164664183
3-[2-(1-hydroxypropyl)phenoxy]azepan-2-one
CID 43503545
5-methyl-2-(2-oxoazepan-3-yl)oxybenzenesulfonamide
CID 82921367

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-aminoethyl)-4-bromophenoxy]azepan-2-one?
The IUPAC name of 3-[2-(1-aminoethyl)-4-bromophenoxy]azepan-2-one (CID 62369381) is 3-[2-(1-aminoethyl)-4-bromophenoxy]azepan-2-one.
What is the SMILES notation for 3-[2-(1-aminoethyl)-4-bromophenoxy]azepan-2-one?
The canonical SMILES for 3-[2-(1-aminoethyl)-4-bromophenoxy]azepan-2-one is CC(N)c1cc(Br)ccc1OC1CCCCNC1=O.
What is the InChIKey of 3-[2-(1-aminoethyl)-4-bromophenoxy]azepan-2-one?
The InChIKey is WRADRUFOMHJBRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O2/c1-9(16)11-8-10(15)5-6-12(11)19-13-4-2-3-7-17-14(13)18/h5-6,8-9,13H,2-4,7,16H2,1H3,(H,17,18).
What are the key properties of 3-[2-(1-aminoethyl)-4-bromophenoxy]azepan-2-one?
3-[2-(1-aminoethyl)-4-bromophenoxy]azepan-2-one has a molecular weight of 327.22 g/mol, XLogP of 2.52, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-aminoethyl)-4-bromophenoxy]azepan-2-one is sourced from PubChem (CID 62369381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).