[2-(chloromethyl)azepan-1-yl]-(2-methoxy-5-methylphenyl)methanone

C16H22ClNO2 — CID 116639025

IUPAC[2-(chloromethyl)azepan-1-yl]-(2-methoxy-5-methylphenyl)methanone
SMILESCOc1ccc(C)cc1C(=O)N1CCCCCC1CCl
InChIInChI=1S/C16H22ClNO2/c1-12-7-8-15(20-2)14(10-12)16(19)18-9-5-3-4-6-13(18)11-17/h7-8,10,13H,3-6,9,11H2,1-2H3
InChIKeyXEVVHIWXOHHHGX-UHFFFAOYSA-N
MW295.81 g/mol
LogP3.63
Rot. Bonds3

About [2-(chloromethyl)azepan-1-yl]-(2-methoxy-5-methylphenyl)methanone

[2-(chloromethyl)azepan-1-yl]-(2-methoxy-5-methylphenyl)methanone (PubChem CID 116639025) has the molecular formula C16H22ClNO2 and a molecular weight of 295.81 g/mol. Its IUPAC name is [2-(chloromethyl)azepan-1-yl]-(2-methoxy-5-methylphenyl)methanone.

Molecular Properties

Compound Name[2-(chloromethyl)azepan-1-yl]-(2-methoxy-5-methylphenyl)methanone
PubChem CID116639025
Molecular FormulaC16H22ClNO2
Molecular Weight295.81 g/mol
Exact Mass295.13
IUPAC Name[2-(chloromethyl)azepan-1-yl]-(2-methoxy-5-methylphenyl)methanone
SMILESCOc1ccc(C)cc1C(=O)N1CCCCCC1CCl
InChIInChI=1S/C16H22ClNO2/c1-12-7-8-15(20-2)14(10-12)16(19)18-9-5-3-4-6-13(18)11-17/h7-8,10,13H,3-6,9,11H2,1-2H3
InChIKeyXEVVHIWXOHHHGX-UHFFFAOYSA-N
XLogP3.63
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.81
LogP ≤ 53.63
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-(hydroxymethyl)piperidin-1-yl]-(2-methoxy-5-methylphenyl)methanone
CID 43421310
(2-bromo-5-methylphenyl)-[2-(chloromethyl)pyrrolidin-1-yl]methanone
CID 81116731
[2-(chloromethyl)piperidin-1-yl]-(2-hydroxy-3-methoxyphenyl)methanone
CID 63395526
[2-(chloromethyl)piperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 63394926
(2-bromo-5-methoxyphenyl)-[2-(chloromethyl)azepan-1-yl]methanone
CID 116639253
cyclohexyl-[4-(2-methoxy-5-methylbenzoyl)piperazin-1-yl]methanone
CID 110801029
[2-(bromomethyl)piperidin-1-yl]-(2,5-dimethoxyphenyl)methanone
CID 80659468
(2-methoxy-4-methylphenyl)-[(2R)-2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone
CID 96574706
(2,5-dimethylphenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116635982
[2-[(2Z)-2-(2-aminoethylidene)hydrazinyl]-5-methylphenyl]-[2-(chloromethyl)piperidin-1-yl]methanone
CID 144938251
[2-(2-chloroethyl)piperidin-1-yl]-(2-hydroxy-5-methylphenyl)methanone
CID 55188177
[2-(chloromethyl)azepan-1-yl]-(2-methylfuran-3-yl)methanone
CID 116639120

Frequently Asked Questions

What is the IUPAC name of [2-(chloromethyl)azepan-1-yl]-(2-methoxy-5-methylphenyl)methanone?
The IUPAC name of [2-(chloromethyl)azepan-1-yl]-(2-methoxy-5-methylphenyl)methanone (CID 116639025) is [2-(chloromethyl)azepan-1-yl]-(2-methoxy-5-methylphenyl)methanone.
What is the SMILES notation for [2-(chloromethyl)azepan-1-yl]-(2-methoxy-5-methylphenyl)methanone?
The canonical SMILES for [2-(chloromethyl)azepan-1-yl]-(2-methoxy-5-methylphenyl)methanone is COc1ccc(C)cc1C(=O)N1CCCCCC1CCl.
What is the InChIKey of [2-(chloromethyl)azepan-1-yl]-(2-methoxy-5-methylphenyl)methanone?
The InChIKey is XEVVHIWXOHHHGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO2/c1-12-7-8-15(20-2)14(10-12)16(19)18-9-5-3-4-6-13(18)11-17/h7-8,10,13H,3-6,9,11H2,1-2H3.
What are the key properties of [2-(chloromethyl)azepan-1-yl]-(2-methoxy-5-methylphenyl)methanone?
[2-(chloromethyl)azepan-1-yl]-(2-methoxy-5-methylphenyl)methanone has a molecular weight of 295.81 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(chloromethyl)azepan-1-yl]-(2-methoxy-5-methylphenyl)methanone is sourced from PubChem (CID 116639025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).