[2-(chloromethyl)azepan-1-yl]-(3-chloro-5-methylphenyl)methanone

C15H19Cl2NO — CID 116639152

IUPAC[2-(chloromethyl)azepan-1-yl]-(3-chloro-5-methylphenyl)methanone
SMILESCc1cc(Cl)cc(C(=O)N2CCCCCC2CCl)c1
InChIInChI=1S/C15H19Cl2NO/c1-11-7-12(9-13(17)8-11)15(19)18-6-4-2-3-5-14(18)10-16/h7-9,14H,2-6,10H2,1H3
InChIKeyZMXYLNQZAJZGDT-UHFFFAOYSA-N
MW300.23 g/mol
LogP4.27
Rot. Bonds2

About [2-(chloromethyl)azepan-1-yl]-(3-chloro-5-methylphenyl)methanone

[2-(chloromethyl)azepan-1-yl]-(3-chloro-5-methylphenyl)methanone (PubChem CID 116639152) has the molecular formula C15H19Cl2NO and a molecular weight of 300.23 g/mol. Its IUPAC name is [2-(chloromethyl)azepan-1-yl]-(3-chloro-5-methylphenyl)methanone.

Molecular Properties

Compound Name[2-(chloromethyl)azepan-1-yl]-(3-chloro-5-methylphenyl)methanone
PubChem CID116639152
Molecular FormulaC15H19Cl2NO
Molecular Weight300.23 g/mol
Exact Mass299.08
IUPAC Name[2-(chloromethyl)azepan-1-yl]-(3-chloro-5-methylphenyl)methanone
SMILESCc1cc(Cl)cc(C(=O)N2CCCCCC2CCl)c1
InChIInChI=1S/C15H19Cl2NO/c1-11-7-12(9-13(17)8-11)15(19)18-6-4-2-3-5-14(18)10-16/h7-9,14H,2-6,10H2,1H3
InChIKeyZMXYLNQZAJZGDT-UHFFFAOYSA-N
XLogP4.27
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.23
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(3-chloro-5-methylphenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116635898
(3-chloro-5-methylphenyl)-(2-ethylpiperidin-1-yl)methanone
CID 71025506
[2-(chloromethyl)pyrrolidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 63394765
[2-(bromomethyl)azepan-1-yl]-(3,5-dichlorophenyl)methanone
CID 116639616
ethyl 1-(3-chloro-5-methylbenzoyl)piperidine-2-carboxylate
CID 80997012
methyl 1-(3-chloro-5-methylbenzoyl)piperidine-2-carboxylate
CID 80975441
[2-(chloromethyl)azepan-1-yl]-(3-hydroxy-4-methylphenyl)methanone
CID 116639245
(3-bromo-5-chlorophenyl)-(2-ethylpiperidin-1-yl)methanone
CID 107951572
(3-bromo-4-methylphenyl)-[2-(chloromethyl)azepan-1-yl]methanone
CID 116639169
[2-(chloromethyl)azepan-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 116639277
1-[1-(3,5-dichlorobenzoyl)pyrrolidin-2-yl]propan-2-one
CID 79541789
1-(3-chloro-5-methylbenzoyl)pyrrolidine-2-carbonitrile
CID 81323643

Frequently Asked Questions

What is the IUPAC name of [2-(chloromethyl)azepan-1-yl]-(3-chloro-5-methylphenyl)methanone?
The IUPAC name of [2-(chloromethyl)azepan-1-yl]-(3-chloro-5-methylphenyl)methanone (CID 116639152) is [2-(chloromethyl)azepan-1-yl]-(3-chloro-5-methylphenyl)methanone.
What is the SMILES notation for [2-(chloromethyl)azepan-1-yl]-(3-chloro-5-methylphenyl)methanone?
The canonical SMILES for [2-(chloromethyl)azepan-1-yl]-(3-chloro-5-methylphenyl)methanone is Cc1cc(Cl)cc(C(=O)N2CCCCCC2CCl)c1.
What is the InChIKey of [2-(chloromethyl)azepan-1-yl]-(3-chloro-5-methylphenyl)methanone?
The InChIKey is ZMXYLNQZAJZGDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19Cl2NO/c1-11-7-12(9-13(17)8-11)15(19)18-6-4-2-3-5-14(18)10-16/h7-9,14H,2-6,10H2,1H3.
What are the key properties of [2-(chloromethyl)azepan-1-yl]-(3-chloro-5-methylphenyl)methanone?
[2-(chloromethyl)azepan-1-yl]-(3-chloro-5-methylphenyl)methanone has a molecular weight of 300.23 g/mol, XLogP of 4.27, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(chloromethyl)azepan-1-yl]-(3-chloro-5-methylphenyl)methanone is sourced from PubChem (CID 116639152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).