azepan-1-yl-(2-bromo-3-methylphenyl)methanone

C14H18BrNO — CID 103852629

IUPACazepan-1-yl-(2-bromo-3-methylphenyl)methanone
SMILESCc1cccc(C(=O)N2CCCCCC2)c1Br
InChIInChI=1S/C14H18BrNO/c1-11-7-6-8-12(13(11)15)14(17)16-9-4-2-3-5-10-16/h6-8H,2-5,9-10H2,1H3
InChIKeyMZYGOPDFTYWAGV-UHFFFAOYSA-N
MW296.21 g/mol
LogP3.77
Rot. Bonds1

About azepan-1-yl-(2-bromo-3-methylphenyl)methanone

azepan-1-yl-(2-bromo-3-methylphenyl)methanone (PubChem CID 103852629) has the molecular formula C14H18BrNO and a molecular weight of 296.21 g/mol. Its IUPAC name is azepan-1-yl-(2-bromo-3-methylphenyl)methanone.

Molecular Properties

Compound Nameazepan-1-yl-(2-bromo-3-methylphenyl)methanone
PubChem CID103852629
Molecular FormulaC14H18BrNO
Molecular Weight296.21 g/mol
Exact Mass295.06
IUPAC Nameazepan-1-yl-(2-bromo-3-methylphenyl)methanone
SMILESCc1cccc(C(=O)N2CCCCCC2)c1Br
InChIInChI=1S/C14H18BrNO/c1-11-7-6-8-12(13(11)15)14(17)16-9-4-2-3-5-10-16/h6-8H,2-5,9-10H2,1H3
InChIKeyMZYGOPDFTYWAGV-UHFFFAOYSA-N
XLogP3.77
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.21
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

aziridin-1-yl-(2-bromo-3-methylphenyl)methanone
CID 131089589
(2-bromo-3-methylphenyl)-(4,4-dimethylpiperidin-1-yl)methanone
CID 103853932
azepan-1-yl-(2-methylphenyl)methanone
CID 4616576
1-(2-bromo-3-methylbenzoyl)-N-methylpiperidine-3-carboxamide
CID 103854324
(2-bromo-3-methylphenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 107300623
(2-bromo-3-methylphenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 113339336
(2-bromo-3-methylphenyl)-(4,4-diethylpiperidin-1-yl)methanone
CID 107982520
(2-bromo-3-methylphenyl)-(1,3-oxazolidin-3-yl)methanone
CID 130965206
1-(2-bromo-3-methylbenzoyl)-3-methylpiperidine-3-carboxylic acid
CID 107981448
(2-bromo-3-methylphenyl)-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]methanone
CID 103853554
(2-bromo-3-methylphenyl)-(3-hydroxy-3-methylazetidin-1-yl)methanone
CID 106812606
(2-bromo-3-methylphenyl)-[4-(1-chloroethyl)piperidin-1-yl]methanone
CID 107984073

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-(2-bromo-3-methylphenyl)methanone?
The IUPAC name of azepan-1-yl-(2-bromo-3-methylphenyl)methanone (CID 103852629) is azepan-1-yl-(2-bromo-3-methylphenyl)methanone.
What is the SMILES notation for azepan-1-yl-(2-bromo-3-methylphenyl)methanone?
The canonical SMILES for azepan-1-yl-(2-bromo-3-methylphenyl)methanone is Cc1cccc(C(=O)N2CCCCCC2)c1Br.
What is the InChIKey of azepan-1-yl-(2-bromo-3-methylphenyl)methanone?
The InChIKey is MZYGOPDFTYWAGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO/c1-11-7-6-8-12(13(11)15)14(17)16-9-4-2-3-5-10-16/h6-8H,2-5,9-10H2,1H3.
What are the key properties of azepan-1-yl-(2-bromo-3-methylphenyl)methanone?
azepan-1-yl-(2-bromo-3-methylphenyl)methanone has a molecular weight of 296.21 g/mol, XLogP of 3.77, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-(2-bromo-3-methylphenyl)methanone is sourced from PubChem (CID 103852629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).