(2-bromo-5-methoxyphenyl)-[2-(chloromethyl)azepan-1-yl]methanone

C15H19BrClNO2 — CID 116639253

IUPAC(2-bromo-5-methoxyphenyl)-[2-(chloromethyl)azepan-1-yl]methanone
SMILESCOc1ccc(Br)c(C(=O)N2CCCCCC2CCl)c1
InChIInChI=1S/C15H19BrClNO2/c1-20-12-6-7-14(16)13(9-12)15(19)18-8-4-2-3-5-11(18)10-17/h6-7,9,11H,2-5,8,10H2,1H3
InChIKeyAZBSDLDKSWRWNL-UHFFFAOYSA-N
MW360.68 g/mol
LogP4.08
Rot. Bonds3

About (2-bromo-5-methoxyphenyl)-[2-(chloromethyl)azepan-1-yl]methanone

(2-bromo-5-methoxyphenyl)-[2-(chloromethyl)azepan-1-yl]methanone (PubChem CID 116639253) has the molecular formula C15H19BrClNO2 and a molecular weight of 360.68 g/mol. Its IUPAC name is (2-bromo-5-methoxyphenyl)-[2-(chloromethyl)azepan-1-yl]methanone.

Molecular Properties

Compound Name(2-bromo-5-methoxyphenyl)-[2-(chloromethyl)azepan-1-yl]methanone
PubChem CID116639253
Molecular FormulaC15H19BrClNO2
Molecular Weight360.68 g/mol
Exact Mass359.03
IUPAC Name(2-bromo-5-methoxyphenyl)-[2-(chloromethyl)azepan-1-yl]methanone
SMILESCOc1ccc(Br)c(C(=O)N2CCCCCC2CCl)c1
InChIInChI=1S/C15H19BrClNO2/c1-20-12-6-7-14(16)13(9-12)15(19)18-8-4-2-3-5-11(18)10-17/h6-7,9,11H,2-5,8,10H2,1H3
InChIKeyAZBSDLDKSWRWNL-UHFFFAOYSA-N
XLogP4.08
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.68
LogP ≤ 54.08
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-bromo-5-methylphenyl)-[2-(chloromethyl)pyrrolidin-1-yl]methanone
CID 81116731
[2-(chloromethyl)pyrrolidin-1-yl]-(2,5-dibromophenyl)methanone
CID 114375617
(2-bromophenyl)-[2-(chloromethyl)azepan-1-yl]methanone
CID 116639241
[2-(chloromethyl)azepan-1-yl]-(2-methoxy-5-methylphenyl)methanone
CID 116639025
[2-(bromomethyl)piperidin-1-yl]-(2,5-dimethoxyphenyl)methanone
CID 80659468
[2-(bromomethyl)piperidin-1-yl]-(2-hydroxy-4-methoxyphenyl)methanone
CID 80659061
[2-(bromomethyl)piperidin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 80659839
[2-(2-chloroethyl)pyrrolidin-1-yl]-(2-hydroxy-5-methoxyphenyl)methanone
CID 112748279
(3-bromo-4-methylphenyl)-[2-(chloromethyl)azepan-1-yl]methanone
CID 116639169
(2-amino-5-methoxyphenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 55138072
[2-(bromomethyl)pyrrolidin-1-yl]-(2-hydroxy-5-methoxyphenyl)methanone
CID 80678328
(3-bromo-4-fluorophenyl)-[2-(chloromethyl)azepan-1-yl]methanone
CID 107956864

Frequently Asked Questions

What is the IUPAC name of (2-bromo-5-methoxyphenyl)-[2-(chloromethyl)azepan-1-yl]methanone?
The IUPAC name of (2-bromo-5-methoxyphenyl)-[2-(chloromethyl)azepan-1-yl]methanone (CID 116639253) is (2-bromo-5-methoxyphenyl)-[2-(chloromethyl)azepan-1-yl]methanone.
What is the SMILES notation for (2-bromo-5-methoxyphenyl)-[2-(chloromethyl)azepan-1-yl]methanone?
The canonical SMILES for (2-bromo-5-methoxyphenyl)-[2-(chloromethyl)azepan-1-yl]methanone is COc1ccc(Br)c(C(=O)N2CCCCCC2CCl)c1.
What is the InChIKey of (2-bromo-5-methoxyphenyl)-[2-(chloromethyl)azepan-1-yl]methanone?
The InChIKey is AZBSDLDKSWRWNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrClNO2/c1-20-12-6-7-14(16)13(9-12)15(19)18-8-4-2-3-5-11(18)10-17/h6-7,9,11H,2-5,8,10H2,1H3.
What are the key properties of (2-bromo-5-methoxyphenyl)-[2-(chloromethyl)azepan-1-yl]methanone?
(2-bromo-5-methoxyphenyl)-[2-(chloromethyl)azepan-1-yl]methanone has a molecular weight of 360.68 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-5-methoxyphenyl)-[2-(chloromethyl)azepan-1-yl]methanone is sourced from PubChem (CID 116639253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).