1-[2-(chloromethyl)azepan-1-yl]-2-propan-2-yloxyethanone

C12H22ClNO2 — CID 116639008

IUPAC1-[2-(chloromethyl)azepan-1-yl]-2-propan-2-yloxyethanone
SMILESCC(C)OCC(=O)N1CCCCCC1CCl
InChIInChI=1S/C12H22ClNO2/c1-10(2)16-9-12(15)14-7-5-3-4-6-11(14)8-13/h10-11H,3-9H2,1-2H3
InChIKeyNQHOFFYOCODADH-UHFFFAOYSA-N
MW247.77 g/mol
LogP2.42
Rot. Bonds4

About 1-[2-(chloromethyl)azepan-1-yl]-2-propan-2-yloxyethanone

1-[2-(chloromethyl)azepan-1-yl]-2-propan-2-yloxyethanone (PubChem CID 116639008) has the molecular formula C12H22ClNO2 and a molecular weight of 247.77 g/mol. Its IUPAC name is 1-[2-(chloromethyl)azepan-1-yl]-2-propan-2-yloxyethanone.

Molecular Properties

Compound Name1-[2-(chloromethyl)azepan-1-yl]-2-propan-2-yloxyethanone
PubChem CID116639008
Molecular FormulaC12H22ClNO2
Molecular Weight247.77 g/mol
Exact Mass247.13
IUPAC Name1-[2-(chloromethyl)azepan-1-yl]-2-propan-2-yloxyethanone
SMILESCC(C)OCC(=O)N1CCCCCC1CCl
InChIInChI=1S/C12H22ClNO2/c1-10(2)16-9-12(15)14-7-5-3-4-6-11(14)8-13/h10-11H,3-9H2,1-2H3
InChIKeyNQHOFFYOCODADH-UHFFFAOYSA-N
XLogP2.42
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.77
LogP ≤ 52.42
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-[2-(2-hydroxypropyl)azepan-1-yl]-2-propan-2-yloxyethanone
CID 112603248
1-(2-methylazepan-1-yl)-2-propan-2-yloxyethanone
CID 112691040
1-[2-(chloromethyl)piperidin-1-yl]-2-ethoxyethanone
CID 63395100
1-[2-(chloromethyl)piperidin-1-yl]-3,4,4-trimethylpentan-1-one
CID 63833326
1-(2-methylpyrrolidin-1-yl)-2-propan-2-yloxyethanone
CID 112695655
1-[2-(2-hydroxycyclopentyl)piperidin-1-yl]-2-propan-2-yloxyethanone
CID 112603247
1-[2-(chloromethyl)piperidin-1-yl]octan-1-one
CID 63395144
1-[2-(chloromethyl)piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
CID 103212144
1-[2-(chloromethyl)azepan-1-yl]-2-phenoxyethanone
CID 116639088
1-(2-piperidin-4-ylazepan-1-yl)-2-propan-2-yloxyethanone
CID 115949324
[2-(chloromethyl)piperidin-1-yl]-cyclohexylmethanone
CID 63395604
1-[2-(chloromethyl)pyrrolidin-1-yl]propan-1-one
CID 63394674

Frequently Asked Questions

What is the IUPAC name of 1-[2-(chloromethyl)azepan-1-yl]-2-propan-2-yloxyethanone?
The IUPAC name of 1-[2-(chloromethyl)azepan-1-yl]-2-propan-2-yloxyethanone (CID 116639008) is 1-[2-(chloromethyl)azepan-1-yl]-2-propan-2-yloxyethanone.
What is the SMILES notation for 1-[2-(chloromethyl)azepan-1-yl]-2-propan-2-yloxyethanone?
The canonical SMILES for 1-[2-(chloromethyl)azepan-1-yl]-2-propan-2-yloxyethanone is CC(C)OCC(=O)N1CCCCCC1CCl.
What is the InChIKey of 1-[2-(chloromethyl)azepan-1-yl]-2-propan-2-yloxyethanone?
The InChIKey is NQHOFFYOCODADH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22ClNO2/c1-10(2)16-9-12(15)14-7-5-3-4-6-11(14)8-13/h10-11H,3-9H2,1-2H3.
What are the key properties of 1-[2-(chloromethyl)azepan-1-yl]-2-propan-2-yloxyethanone?
1-[2-(chloromethyl)azepan-1-yl]-2-propan-2-yloxyethanone has a molecular weight of 247.77 g/mol, XLogP of 2.42, 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-propan-2-yloxyethanone is sourced from PubChem (CID 116639008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).