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

C15H19Br2NO2 — CID 116639440

IUPAC(4-bromo-2-methoxyphenyl)-[2-(bromomethyl)azepan-1-yl]methanone
SMILESCOc1cc(Br)ccc1C(=O)N1CCCCCC1CBr
InChIInChI=1S/C15H19Br2NO2/c1-20-14-9-11(17)6-7-13(14)15(19)18-8-4-2-3-5-12(18)10-16/h6-7,9,12H,2-5,8,10H2,1H3
InChIKeyCJCWGFZLENLRAP-UHFFFAOYSA-N
MW405.13 g/mol
LogP4.24
Rot. Bonds3

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

(4-bromo-2-methoxyphenyl)-[2-(bromomethyl)azepan-1-yl]methanone (PubChem CID 116639440) has the molecular formula C15H19Br2NO2 and a molecular weight of 405.13 g/mol. Its IUPAC name is (4-bromo-2-methoxyphenyl)-[2-(bromomethyl)azepan-1-yl]methanone.

Molecular Properties

Compound Name(4-bromo-2-methoxyphenyl)-[2-(bromomethyl)azepan-1-yl]methanone
PubChem CID116639440
Molecular FormulaC15H19Br2NO2
Molecular Weight405.13 g/mol
Exact Mass402.98
IUPAC Name(4-bromo-2-methoxyphenyl)-[2-(bromomethyl)azepan-1-yl]methanone
SMILESCOc1cc(Br)ccc1C(=O)N1CCCCCC1CBr
InChIInChI=1S/C15H19Br2NO2/c1-20-14-9-11(17)6-7-13(14)15(19)18-8-4-2-3-5-12(18)10-16/h6-7,9,12H,2-5,8,10H2,1H3
InChIKeyCJCWGFZLENLRAP-UHFFFAOYSA-N
XLogP4.24
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.13
LogP ≤ 54.24
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)piperidin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 80659839
(4-bromo-2-methoxyphenyl)-(2-methylpiperidin-1-yl)methanone
CID 78987496
[2-(bromomethyl)piperidin-1-yl]-(2,5-dimethoxyphenyl)methanone
CID 80659468
[2-(bromomethyl)pyrrolidin-1-yl]-(2-methoxy-4-nitrophenyl)methanone
CID 104784759
[2-(2-bromoethyl)piperidin-1-yl]-(4-chloro-2-methoxyphenyl)methanone
CID 80666287
[2-(bromomethyl)piperidin-1-yl]-(2-hydroxy-4-methoxyphenyl)methanone
CID 80659061
(4-bromo-2-methoxyphenyl)-(2,3-dimethylpiperidin-1-yl)methanone
CID 79005801
(4-bromo-2-methoxyphenyl)-piperidin-1-ylmethanone
CID 78988655
1-(4-bromo-2-methoxybenzoyl)pyrrolidine-2-carbonitrile
CID 115369074
[2-(aminomethyl)piperidin-1-yl]-(2,4-dimethoxyphenyl)methanone;hydrochloride
CID 119467572
[2-(bromomethyl)azepan-1-yl]-(4-methoxyphenyl)methanone
CID 116639403
[2-(bromomethyl)azepan-1-yl]-(2-methylphenyl)methanone
CID 116639448

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-methoxyphenyl)-[2-(bromomethyl)azepan-1-yl]methanone?
The IUPAC name of (4-bromo-2-methoxyphenyl)-[2-(bromomethyl)azepan-1-yl]methanone (CID 116639440) is (4-bromo-2-methoxyphenyl)-[2-(bromomethyl)azepan-1-yl]methanone.
What is the SMILES notation for (4-bromo-2-methoxyphenyl)-[2-(bromomethyl)azepan-1-yl]methanone?
The canonical SMILES for (4-bromo-2-methoxyphenyl)-[2-(bromomethyl)azepan-1-yl]methanone is COc1cc(Br)ccc1C(=O)N1CCCCCC1CBr.
What is the InChIKey of (4-bromo-2-methoxyphenyl)-[2-(bromomethyl)azepan-1-yl]methanone?
The InChIKey is CJCWGFZLENLRAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19Br2NO2/c1-20-14-9-11(17)6-7-13(14)15(19)18-8-4-2-3-5-12(18)10-16/h6-7,9,12H,2-5,8,10H2,1H3.
What are the key properties of (4-bromo-2-methoxyphenyl)-[2-(bromomethyl)azepan-1-yl]methanone?
(4-bromo-2-methoxyphenyl)-[2-(bromomethyl)azepan-1-yl]methanone has a molecular weight of 405.13 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-methoxyphenyl)-[2-(bromomethyl)azepan-1-yl]methanone is sourced from PubChem (CID 116639440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).