1-(3-bromophenyl)-3-[2-(hydroxymethyl)azepan-1-yl]propan-1-one

C16H22BrNO2 — CID 116638066

IUPAC1-(3-bromophenyl)-3-[2-(hydroxymethyl)azepan-1-yl]propan-1-one
SMILESO=C(CCN1CCCCCC1CO)c1cccc(Br)c1
InChIInChI=1S/C16H22BrNO2/c17-14-6-4-5-13(11-14)16(20)8-10-18-9-3-1-2-7-15(18)12-19/h4-6,11,15,19H,1-3,7-10,12H2
InChIKeyKJFJDLFHUWFKHG-UHFFFAOYSA-N
MW340.26 g/mol
LogP3.26
Rot. Bonds5

About 1-(3-bromophenyl)-3-[2-(hydroxymethyl)azepan-1-yl]propan-1-one

1-(3-bromophenyl)-3-[2-(hydroxymethyl)azepan-1-yl]propan-1-one (PubChem CID 116638066) has the molecular formula C16H22BrNO2 and a molecular weight of 340.26 g/mol. Its IUPAC name is 1-(3-bromophenyl)-3-[2-(hydroxymethyl)azepan-1-yl]propan-1-one.

Molecular Properties

Compound Name1-(3-bromophenyl)-3-[2-(hydroxymethyl)azepan-1-yl]propan-1-one
PubChem CID116638066
Molecular FormulaC16H22BrNO2
Molecular Weight340.26 g/mol
Exact Mass339.08
IUPAC Name1-(3-bromophenyl)-3-[2-(hydroxymethyl)azepan-1-yl]propan-1-one
SMILESO=C(CCN1CCCCCC1CO)c1cccc(Br)c1
InChIInChI=1S/C16H22BrNO2/c17-14-6-4-5-13(11-14)16(20)8-10-18-9-3-1-2-7-15(18)12-19/h4-6,11,15,19H,1-3,7-10,12H2
InChIKeyKJFJDLFHUWFKHG-UHFFFAOYSA-N
XLogP3.26
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.26
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-bromophenyl)-3-[2-(2-hydroxyethyl)piperidin-1-yl]propan-1-one
CID 62613958
1-(3-chlorophenyl)-3-[2-(hydroxymethyl)piperidin-1-yl]propan-1-one
CID 62631068
1-(3-bromophenyl)-3-[2-(3-hydroxypropyl)pyrrolidin-1-yl]propan-1-one
CID 62612826
1-(3,5-dimethylphenyl)-3-[2-(hydroxymethyl)azepan-1-yl]propan-1-one
CID 116638047
1-(3-bromophenyl)-2-(2-ethylpyrrolidin-1-yl)ethanone
CID 54886122
4-[2-(hydroxymethyl)pyrrolidin-1-yl]-1-phenylbutan-1-one
CID 14615613
N-(3-bromophenyl)-2-[2-(hydroxymethyl)piperidin-1-yl]acetamide
CID 60684623
1-(3-bromophenyl)-3-(4-methylazepan-1-yl)propan-1-one
CID 63624671
1-(3-bromophenyl)-3-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]propan-1-one
CID 79313470
1-(3-bromophenyl)-3-[3-(2-hydroxyethyl)piperidin-1-yl]propan-1-one
CID 107228830
1-(3-methylphenyl)-3-(2-methylpiperidin-1-yl)propan-1-one
CID 62629678
3-(3-bromophenyl)-1-[2-(hydroxymethyl)azepan-1-yl]propan-1-one
CID 116636402

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-3-[2-(hydroxymethyl)azepan-1-yl]propan-1-one?
The IUPAC name of 1-(3-bromophenyl)-3-[2-(hydroxymethyl)azepan-1-yl]propan-1-one (CID 116638066) is 1-(3-bromophenyl)-3-[2-(hydroxymethyl)azepan-1-yl]propan-1-one.
What is the SMILES notation for 1-(3-bromophenyl)-3-[2-(hydroxymethyl)azepan-1-yl]propan-1-one?
The canonical SMILES for 1-(3-bromophenyl)-3-[2-(hydroxymethyl)azepan-1-yl]propan-1-one is O=C(CCN1CCCCCC1CO)c1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-3-[2-(hydroxymethyl)azepan-1-yl]propan-1-one?
The InChIKey is KJFJDLFHUWFKHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO2/c17-14-6-4-5-13(11-14)16(20)8-10-18-9-3-1-2-7-15(18)12-19/h4-6,11,15,19H,1-3,7-10,12H2.
What are the key properties of 1-(3-bromophenyl)-3-[2-(hydroxymethyl)azepan-1-yl]propan-1-one?
1-(3-bromophenyl)-3-[2-(hydroxymethyl)azepan-1-yl]propan-1-one has a molecular weight of 340.26 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-3-[2-(hydroxymethyl)azepan-1-yl]propan-1-one is sourced from PubChem (CID 116638066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).