3-[2-bromo-6-[(cyclopropylamino)methyl]phenoxy]azepan-2-one

C16H21BrN2O2 — CID 61390925

IUPAC3-[2-bromo-6-[(cyclopropylamino)methyl]phenoxy]azepan-2-one
SMILESO=C1NCCCCC1Oc1c(Br)cccc1CNC1CC1
InChIInChI=1S/C16H21BrN2O2/c17-13-5-3-4-11(10-19-12-7-8-12)15(13)21-14-6-1-2-9-18-16(14)20/h3-5,12,14,19H,1-2,6-10H2,(H,18,20)
InChIKeyKEWAEAJOMOQXIT-UHFFFAOYSA-N
MW353.26 g/mol
LogP2.75
Rot. Bonds5

About 3-[2-bromo-6-[(cyclopropylamino)methyl]phenoxy]azepan-2-one

3-[2-bromo-6-[(cyclopropylamino)methyl]phenoxy]azepan-2-one (PubChem CID 61390925) has the molecular formula C16H21BrN2O2 and a molecular weight of 353.26 g/mol. Its IUPAC name is 3-[2-bromo-6-[(cyclopropylamino)methyl]phenoxy]azepan-2-one.

Molecular Properties

Compound Name3-[2-bromo-6-[(cyclopropylamino)methyl]phenoxy]azepan-2-one
PubChem CID61390925
Molecular FormulaC16H21BrN2O2
Molecular Weight353.26 g/mol
Exact Mass352.08
IUPAC Name3-[2-bromo-6-[(cyclopropylamino)methyl]phenoxy]azepan-2-one
SMILESO=C1NCCCCC1Oc1c(Br)cccc1CNC1CC1
InChIInChI=1S/C16H21BrN2O2/c17-13-5-3-4-11(10-19-12-7-8-12)15(13)21-14-6-1-2-9-18-16(14)20/h3-5,12,14,19H,1-2,6-10H2,(H,18,20)
InChIKeyKEWAEAJOMOQXIT-UHFFFAOYSA-N
XLogP2.75
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.26
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-bromo-2-cycloheptyloxyphenyl)methyl]cyclopropanamine
CID 82926270
3-[3-chloro-2-[(cyclopropylamino)methyl]phenoxy]azepan-2-one
CID 114319224
N-[[3-bromo-2-[(2-bromophenyl)methoxy]phenyl]methyl]cyclopropanamine
CID 63499386
2-[2-bromo-6-[(cyclopropylamino)methyl]phenoxy]acetonitrile
CID 61391071
N-[(3-bromo-2-fluorophenyl)methyl]cycloheptanamine
CID 114019817
N-[[3-bromo-2-(4,4,4-trifluorobutoxy)phenyl]methyl]cyclopropanamine
CID 115513176
N-[2-(2,6-dibromophenoxy)ethyl]cyclopentanamine
CID 62599325
N-(naphthalen-1-ylmethyl)cycloheptanamine;hydrochloride
CID 17294536
N-[[2-[(2-bromophenyl)methoxy]-3-fluorophenyl]methyl]cyclopropanamine
CID 115953688
N-[2-(2,6-dibromophenoxy)ethyl]cyclohexanamine
CID 63505937
N-[[3-bromo-2-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]cyclopropanamine
CID 61493253
2-[1-[[2-bromo-6-[(cyclopropylamino)methyl]phenoxy]methyl]cyclopropyl]acetonitrile
CID 65481504

Frequently Asked Questions

What is the IUPAC name of 3-[2-bromo-6-[(cyclopropylamino)methyl]phenoxy]azepan-2-one?
The IUPAC name of 3-[2-bromo-6-[(cyclopropylamino)methyl]phenoxy]azepan-2-one (CID 61390925) is 3-[2-bromo-6-[(cyclopropylamino)methyl]phenoxy]azepan-2-one.
What is the SMILES notation for 3-[2-bromo-6-[(cyclopropylamino)methyl]phenoxy]azepan-2-one?
The canonical SMILES for 3-[2-bromo-6-[(cyclopropylamino)methyl]phenoxy]azepan-2-one is O=C1NCCCCC1Oc1c(Br)cccc1CNC1CC1.
What is the InChIKey of 3-[2-bromo-6-[(cyclopropylamino)methyl]phenoxy]azepan-2-one?
The InChIKey is KEWAEAJOMOQXIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O2/c17-13-5-3-4-11(10-19-12-7-8-12)15(13)21-14-6-1-2-9-18-16(14)20/h3-5,12,14,19H,1-2,6-10H2,(H,18,20).
What are the key properties of 3-[2-bromo-6-[(cyclopropylamino)methyl]phenoxy]azepan-2-one?
3-[2-bromo-6-[(cyclopropylamino)methyl]phenoxy]azepan-2-one has a molecular weight of 353.26 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-bromo-6-[(cyclopropylamino)methyl]phenoxy]azepan-2-one is sourced from PubChem (CID 61390925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).