[2-(bromomethyl)azepan-1-yl]-(4-methoxyphenyl)methanone

C15H20BrNO2 — CID 116639403

IUPAC[2-(bromomethyl)azepan-1-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCCCCC2CBr)cc1
InChIInChI=1S/C15H20BrNO2/c1-19-14-8-6-12(7-9-14)15(18)17-10-4-2-3-5-13(17)11-16/h6-9,13H,2-5,10-11H2,1H3
InChIKeyQMPHHJUPNGPFPB-UHFFFAOYSA-N
MW326.23 g/mol
LogP3.47
Rot. Bonds3

About [2-(bromomethyl)azepan-1-yl]-(4-methoxyphenyl)methanone

[2-(bromomethyl)azepan-1-yl]-(4-methoxyphenyl)methanone (PubChem CID 116639403) has the molecular formula C15H20BrNO2 and a molecular weight of 326.23 g/mol. Its IUPAC name is [2-(bromomethyl)azepan-1-yl]-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[2-(bromomethyl)azepan-1-yl]-(4-methoxyphenyl)methanone
PubChem CID116639403
Molecular FormulaC15H20BrNO2
Molecular Weight326.23 g/mol
Exact Mass325.07
IUPAC Name[2-(bromomethyl)azepan-1-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCCCCC2CBr)cc1
InChIInChI=1S/C15H20BrNO2/c1-19-14-8-6-12(7-9-14)15(18)17-10-4-2-3-5-13(17)11-16/h6-9,13H,2-5,10-11H2,1H3
InChIKeyQMPHHJUPNGPFPB-UHFFFAOYSA-N
XLogP3.47
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.23
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[2-(bromomethyl)pyrrolidin-1-yl]-(4-methoxyphenyl)methanone
CID 74554954
[2-(bromomethyl)azepan-1-yl]-(4-ethoxyphenyl)methanone
CID 116639619
[2-(bromomethyl)azepan-1-yl]-(4-fluorophenyl)methanone
CID 116639648
(4-methoxyphenyl)-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 11529384
[2-(bromomethyl)azepan-1-yl]-[4-(dimethylamino)phenyl]methanone
CID 116639422
[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-(4-methoxyphenyl)methanone
CID 28706941
[2-(bromomethyl)piperidin-1-yl]-(2-hydroxy-4-methoxyphenyl)methanone
CID 80659061
[2-(bromomethyl)piperidin-1-yl]-(2,5-dimethoxyphenyl)methanone
CID 80659468
[2-(bromomethyl)piperidin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 80659839
[4-(4-methoxyphenoxy)phenyl]-[2-(3-methoxypropyl)piperidin-1-yl]methanone
CID 131946602
[2-(3-aminopropyl)pyrrolidin-1-yl]-(4-methoxyphenyl)methanone
CID 63767656
1-[2-(bromomethyl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 74554965

Frequently Asked Questions

What is the IUPAC name of [2-(bromomethyl)azepan-1-yl]-(4-methoxyphenyl)methanone?
The IUPAC name of [2-(bromomethyl)azepan-1-yl]-(4-methoxyphenyl)methanone (CID 116639403) is [2-(bromomethyl)azepan-1-yl]-(4-methoxyphenyl)methanone.
What is the SMILES notation for [2-(bromomethyl)azepan-1-yl]-(4-methoxyphenyl)methanone?
The canonical SMILES for [2-(bromomethyl)azepan-1-yl]-(4-methoxyphenyl)methanone is COc1ccc(C(=O)N2CCCCCC2CBr)cc1.
What is the InChIKey of [2-(bromomethyl)azepan-1-yl]-(4-methoxyphenyl)methanone?
The InChIKey is QMPHHJUPNGPFPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO2/c1-19-14-8-6-12(7-9-14)15(18)17-10-4-2-3-5-13(17)11-16/h6-9,13H,2-5,10-11H2,1H3.
What are the key properties of [2-(bromomethyl)azepan-1-yl]-(4-methoxyphenyl)methanone?
[2-(bromomethyl)azepan-1-yl]-(4-methoxyphenyl)methanone has a molecular weight of 326.23 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(bromomethyl)azepan-1-yl]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 116639403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).