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

C14H18BrClN2O — CID 82774186

IUPAC3-[1-(4-bromo-2-chlorophenyl)ethylamino]azepan-2-one
SMILESCC(NC1CCCCNC1=O)c1ccc(Br)cc1Cl
InChIInChI=1S/C14H18BrClN2O/c1-9(11-6-5-10(15)8-12(11)16)18-13-4-2-3-7-17-14(13)19/h5-6,8-9,13,18H,2-4,7H2,1H3,(H,17,19)
InChIKeyMCKUPHOOIDBVKX-UHFFFAOYSA-N
MW345.67 g/mol
LogP3.42
Rot. Bonds3

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

3-[1-(4-bromo-2-chlorophenyl)ethylamino]azepan-2-one (PubChem CID 82774186) has the molecular formula C14H18BrClN2O and a molecular weight of 345.67 g/mol. Its IUPAC name is 3-[1-(4-bromo-2-chlorophenyl)ethylamino]azepan-2-one.

Molecular Properties

Compound Name3-[1-(4-bromo-2-chlorophenyl)ethylamino]azepan-2-one
PubChem CID82774186
Molecular FormulaC14H18BrClN2O
Molecular Weight345.67 g/mol
Exact Mass344.03
IUPAC Name3-[1-(4-bromo-2-chlorophenyl)ethylamino]azepan-2-one
SMILESCC(NC1CCCCNC1=O)c1ccc(Br)cc1Cl
InChIInChI=1S/C14H18BrClN2O/c1-9(11-6-5-10(15)8-12(11)16)18-13-4-2-3-7-17-14(13)19/h5-6,8-9,13,18H,2-4,7H2,1H3,(H,17,19)
InChIKeyMCKUPHOOIDBVKX-UHFFFAOYSA-N
XLogP3.42
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.67
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-bromo-2-chlorophenyl)ethylamino]azepan-2-one?
The IUPAC name of 3-[1-(4-bromo-2-chlorophenyl)ethylamino]azepan-2-one (CID 82774186) is 3-[1-(4-bromo-2-chlorophenyl)ethylamino]azepan-2-one.
What is the SMILES notation for 3-[1-(4-bromo-2-chlorophenyl)ethylamino]azepan-2-one?
The canonical SMILES for 3-[1-(4-bromo-2-chlorophenyl)ethylamino]azepan-2-one is CC(NC1CCCCNC1=O)c1ccc(Br)cc1Cl.
What is the InChIKey of 3-[1-(4-bromo-2-chlorophenyl)ethylamino]azepan-2-one?
The InChIKey is MCKUPHOOIDBVKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrClN2O/c1-9(11-6-5-10(15)8-12(11)16)18-13-4-2-3-7-17-14(13)19/h5-6,8-9,13,18H,2-4,7H2,1H3,(H,17,19).
What are the key properties of 3-[1-(4-bromo-2-chlorophenyl)ethylamino]azepan-2-one?
3-[1-(4-bromo-2-chlorophenyl)ethylamino]azepan-2-one has a molecular weight of 345.67 g/mol, XLogP of 3.42, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-bromo-2-chlorophenyl)ethylamino]azepan-2-one is sourced from PubChem (CID 82774186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).