1-[2-(chloromethyl)azepan-1-yl]-2-phenoxyethanone

C15H20ClNO2 — CID 116639088

IUPAC1-[2-(chloromethyl)azepan-1-yl]-2-phenoxyethanone
SMILESO=C(COc1ccccc1)N1CCCCCC1CCl
InChIInChI=1S/C15H20ClNO2/c16-11-13-7-3-2-6-10-17(13)15(18)12-19-14-8-4-1-5-9-14/h1,4-5,8-9,13H,2-3,6-7,10-12H2
InChIKeyXAOKJAYJOPCTPD-UHFFFAOYSA-N
MW281.78 g/mol
LogP3.08
Rot. Bonds4

About 1-[2-(chloromethyl)azepan-1-yl]-2-phenoxyethanone

1-[2-(chloromethyl)azepan-1-yl]-2-phenoxyethanone (PubChem CID 116639088) has the molecular formula C15H20ClNO2 and a molecular weight of 281.78 g/mol. Its IUPAC name is 1-[2-(chloromethyl)azepan-1-yl]-2-phenoxyethanone.

Molecular Properties

Compound Name1-[2-(chloromethyl)azepan-1-yl]-2-phenoxyethanone
PubChem CID116639088
Molecular FormulaC15H20ClNO2
Molecular Weight281.78 g/mol
Exact Mass281.12
IUPAC Name1-[2-(chloromethyl)azepan-1-yl]-2-phenoxyethanone
SMILESO=C(COc1ccccc1)N1CCCCCC1CCl
InChIInChI=1S/C15H20ClNO2/c16-11-13-7-3-2-6-10-17(13)15(18)12-19-14-8-4-1-5-9-14/h1,4-5,8-9,13H,2-3,6-7,10-12H2
InChIKeyXAOKJAYJOPCTPD-UHFFFAOYSA-N
XLogP3.08
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.78
LogP ≤ 53.08
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

1-[(2R)-2-(methylaminomethyl)pyrrolidin-1-yl]-2-phenoxyethanone
CID 124569777
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-phenoxyethanone
CID 81483948
1-[2-(bromomethyl)azepan-1-yl]-2-(3-chlorophenoxy)ethanone
CID 116639330
2-(4-bromophenoxy)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone
CID 116635875
1-[(2R)-2-(1,3-dioxolan-2-yl)piperidin-1-yl]-2-phenoxyethanone
CID 95293830
1-[2-(hydroxymethyl)azepan-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 116636305
1-(2-cyclopropylpyrrolidin-1-yl)-2-phenoxyethanone
CID 110871787
2-(3-chlorophenoxy)-1-[2-(hydroxymethyl)piperidin-1-yl]ethanone
CID 43421400
2-[1-[2-(4-fluorophenoxy)acetyl]piperidin-2-yl]acetic acid
CID 61009964
1-(2-ethylpiperidin-1-yl)-2-(4-methoxyphenoxy)ethanone
CID 78762202
1-[2-(chloromethyl)azepan-1-yl]-3-(2-methylphenyl)propan-1-one
CID 116639223
2-(4-chlorophenoxy)-1-[2-(2-piperidin-1-ylethyl)piperidin-1-yl]ethanone;hydrochloride
CID 52985039

Frequently Asked Questions

What is the IUPAC name of 1-[2-(chloromethyl)azepan-1-yl]-2-phenoxyethanone?
The IUPAC name of 1-[2-(chloromethyl)azepan-1-yl]-2-phenoxyethanone (CID 116639088) is 1-[2-(chloromethyl)azepan-1-yl]-2-phenoxyethanone.
What is the SMILES notation for 1-[2-(chloromethyl)azepan-1-yl]-2-phenoxyethanone?
The canonical SMILES for 1-[2-(chloromethyl)azepan-1-yl]-2-phenoxyethanone is O=C(COc1ccccc1)N1CCCCCC1CCl.
What is the InChIKey of 1-[2-(chloromethyl)azepan-1-yl]-2-phenoxyethanone?
The InChIKey is XAOKJAYJOPCTPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO2/c16-11-13-7-3-2-6-10-17(13)15(18)12-19-14-8-4-1-5-9-14/h1,4-5,8-9,13H,2-3,6-7,10-12H2.
What are the key properties of 1-[2-(chloromethyl)azepan-1-yl]-2-phenoxyethanone?
1-[2-(chloromethyl)azepan-1-yl]-2-phenoxyethanone has a molecular weight of 281.78 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(chloromethyl)azepan-1-yl]-2-phenoxyethanone is sourced from PubChem (CID 116639088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).