1-(3-bromophenyl)-3-(4-methylazepan-1-yl)propan-1-one

C16H22BrNO — CID 63624671

IUPAC1-(3-bromophenyl)-3-(4-methylazepan-1-yl)propan-1-one
SMILESCC1CCCN(CCC(=O)c2cccc(Br)c2)CC1
InChIInChI=1S/C16H22BrNO/c1-13-4-3-9-18(10-7-13)11-8-16(19)14-5-2-6-15(17)12-14/h2,5-6,12-13H,3-4,7-11H2,1H3
InChIKeyHTYORQIKGHZDHS-UHFFFAOYSA-N
MW324.26 g/mol
LogP4.14
Rot. Bonds4

About 1-(3-bromophenyl)-3-(4-methylazepan-1-yl)propan-1-one

1-(3-bromophenyl)-3-(4-methylazepan-1-yl)propan-1-one (PubChem CID 63624671) has the molecular formula C16H22BrNO and a molecular weight of 324.26 g/mol. Its IUPAC name is 1-(3-bromophenyl)-3-(4-methylazepan-1-yl)propan-1-one.

Molecular Properties

Compound Name1-(3-bromophenyl)-3-(4-methylazepan-1-yl)propan-1-one
PubChem CID63624671
Molecular FormulaC16H22BrNO
Molecular Weight324.26 g/mol
Exact Mass323.09
IUPAC Name1-(3-bromophenyl)-3-(4-methylazepan-1-yl)propan-1-one
SMILESCC1CCCN(CCC(=O)c2cccc(Br)c2)CC1
InChIInChI=1S/C16H22BrNO/c1-13-4-3-9-18(10-7-13)11-8-16(19)14-5-2-6-15(17)12-14/h2,5-6,12-13H,3-4,7-11H2,1H3
InChIKeyHTYORQIKGHZDHS-UHFFFAOYSA-N
XLogP4.14
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.26
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-methylazepan-1-yl)-1-phenylpropan-1-one
CID 55249403
1-(3-bromophenyl)-3-(4,4-dimethylpiperidin-1-yl)propan-1-one
CID 62931132
1-(3-bromophenyl)-3-[3-(2-hydroxyethyl)piperidin-1-yl]propan-1-one
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1-(3-bromophenyl)-3-thiomorpholin-4-ylpropan-1-one
CID 55094321
1-(3-bromophenyl)-3-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]propan-1-one
CID 79313470
3-bromo-N-[2-(3-methylpiperidin-1-yl)ethyl]benzamide
CID 47035917
3-[2-(4-methylazepan-1-yl)ethoxy]benzoic acid
CID 63624650
1-(3-bromophenyl)-3-[2-(3-hydroxypropyl)pyrrolidin-1-yl]propan-1-one
CID 62612826
3-(4-ethylpiperidin-1-yl)-1-(3-fluorophenyl)propan-1-one
CID 62643546
1-(3-bromophenyl)-3-[2-(hydroxymethyl)azepan-1-yl]propan-1-one
CID 116638066
1-(3-bromophenyl)-2-(3-methylcyclohexyl)sulfinylethanone
CID 64635308
1-[4-(dimethylamino)-3-methylphenyl]-3-(4-methylpiperidin-1-yl)propan-1-one
CID 93194083

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-3-(4-methylazepan-1-yl)propan-1-one?
The IUPAC name of 1-(3-bromophenyl)-3-(4-methylazepan-1-yl)propan-1-one (CID 63624671) is 1-(3-bromophenyl)-3-(4-methylazepan-1-yl)propan-1-one.
What is the SMILES notation for 1-(3-bromophenyl)-3-(4-methylazepan-1-yl)propan-1-one?
The canonical SMILES for 1-(3-bromophenyl)-3-(4-methylazepan-1-yl)propan-1-one is CC1CCCN(CCC(=O)c2cccc(Br)c2)CC1.
What is the InChIKey of 1-(3-bromophenyl)-3-(4-methylazepan-1-yl)propan-1-one?
The InChIKey is HTYORQIKGHZDHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO/c1-13-4-3-9-18(10-7-13)11-8-16(19)14-5-2-6-15(17)12-14/h2,5-6,12-13H,3-4,7-11H2,1H3.
What are the key properties of 1-(3-bromophenyl)-3-(4-methylazepan-1-yl)propan-1-one?
1-(3-bromophenyl)-3-(4-methylazepan-1-yl)propan-1-one has a molecular weight of 324.26 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-3-(4-methylazepan-1-yl)propan-1-one is sourced from PubChem (CID 63624671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).