1-[4-bromo-2-(2-methylazepan-1-yl)phenyl]ethanone

C15H20BrNO — CID 82967461

IUPAC1-[4-bromo-2-(2-methylazepan-1-yl)phenyl]ethanone
SMILESCC(=O)c1ccc(Br)cc1N1CCCCCC1C
InChIInChI=1S/C15H20BrNO/c1-11-6-4-3-5-9-17(11)15-10-13(16)7-8-14(15)12(2)18/h7-8,10-11H,3-6,9H2,1-2H3
InChIKeyZUFCLBYPRGGMRH-UHFFFAOYSA-N
MW310.24 g/mol
LogP4.42
Rot. Bonds2

About 1-[4-bromo-2-(2-methylazepan-1-yl)phenyl]ethanone

1-[4-bromo-2-(2-methylazepan-1-yl)phenyl]ethanone (PubChem CID 82967461) has the molecular formula C15H20BrNO and a molecular weight of 310.24 g/mol. Its IUPAC name is 1-[4-bromo-2-(2-methylazepan-1-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-bromo-2-(2-methylazepan-1-yl)phenyl]ethanone
PubChem CID82967461
Molecular FormulaC15H20BrNO
Molecular Weight310.24 g/mol
Exact Mass309.07
IUPAC Name1-[4-bromo-2-(2-methylazepan-1-yl)phenyl]ethanone
SMILESCC(=O)c1ccc(Br)cc1N1CCCCCC1C
InChIInChI=1S/C15H20BrNO/c1-11-6-4-3-5-9-17(11)15-10-13(16)7-8-14(15)12(2)18/h7-8,10-11H,3-6,9H2,1-2H3
InChIKeyZUFCLBYPRGGMRH-UHFFFAOYSA-N
XLogP4.42
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.24
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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1-[5-bromo-2-(2-methylazepan-1-yl)phenyl]ethanol
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1-[2-(3-azaspiro[5.5]undecan-3-yl)-4-bromophenyl]ethanone
CID 82954204
1-(5-bromo-2-carbamoylphenyl)-3-methylpiperidine-2-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-(2-methylazepan-1-yl)phenyl]ethanone?
The IUPAC name of 1-[4-bromo-2-(2-methylazepan-1-yl)phenyl]ethanone (CID 82967461) is 1-[4-bromo-2-(2-methylazepan-1-yl)phenyl]ethanone.
What is the SMILES notation for 1-[4-bromo-2-(2-methylazepan-1-yl)phenyl]ethanone?
The canonical SMILES for 1-[4-bromo-2-(2-methylazepan-1-yl)phenyl]ethanone is CC(=O)c1ccc(Br)cc1N1CCCCCC1C.
What is the InChIKey of 1-[4-bromo-2-(2-methylazepan-1-yl)phenyl]ethanone?
The InChIKey is ZUFCLBYPRGGMRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO/c1-11-6-4-3-5-9-17(11)15-10-13(16)7-8-14(15)12(2)18/h7-8,10-11H,3-6,9H2,1-2H3.
What are the key properties of 1-[4-bromo-2-(2-methylazepan-1-yl)phenyl]ethanone?
1-[4-bromo-2-(2-methylazepan-1-yl)phenyl]ethanone has a molecular weight of 310.24 g/mol, XLogP of 4.42, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-(2-methylazepan-1-yl)phenyl]ethanone is sourced from PubChem (CID 82967461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).