1-[2-(chloromethyl)azepan-1-yl]-2-(4-chlorophenyl)ethanone

C15H19Cl2NO — CID 116639127

IUPAC1-[2-(chloromethyl)azepan-1-yl]-2-(4-chlorophenyl)ethanone
SMILESO=C(Cc1ccc(Cl)cc1)N1CCCCCC1CCl
InChIInChI=1S/C15H19Cl2NO/c16-11-14-4-2-1-3-9-18(14)15(19)10-12-5-7-13(17)8-6-12/h5-8,14H,1-4,9-11H2
InChIKeyOKDJOGIKBRBYAY-UHFFFAOYSA-N
MW300.23 g/mol
LogP3.89
Rot. Bonds3

About 1-[2-(chloromethyl)azepan-1-yl]-2-(4-chlorophenyl)ethanone

1-[2-(chloromethyl)azepan-1-yl]-2-(4-chlorophenyl)ethanone (PubChem CID 116639127) has the molecular formula C15H19Cl2NO and a molecular weight of 300.23 g/mol. Its IUPAC name is 1-[2-(chloromethyl)azepan-1-yl]-2-(4-chlorophenyl)ethanone.

Molecular Properties

Compound Name1-[2-(chloromethyl)azepan-1-yl]-2-(4-chlorophenyl)ethanone
PubChem CID116639127
Molecular FormulaC15H19Cl2NO
Molecular Weight300.23 g/mol
Exact Mass299.08
IUPAC Name1-[2-(chloromethyl)azepan-1-yl]-2-(4-chlorophenyl)ethanone
SMILESO=C(Cc1ccc(Cl)cc1)N1CCCCCC1CCl
InChIInChI=1S/C15H19Cl2NO/c16-11-14-4-2-1-3-9-18(14)15(19)10-12-5-7-13(17)8-6-12/h5-8,14H,1-4,9-11H2
InChIKeyOKDJOGIKBRBYAY-UHFFFAOYSA-N
XLogP3.89
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.23
LogP ≤ 53.89
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

1-[2-(chloromethyl)piperidin-1-yl]-2-(4-methylphenyl)ethanone
CID 63395233
1-[2-(chloromethyl)piperidin-1-yl]-2-(4-fluorophenyl)ethanone
CID 63395198
1-[2-(chloromethyl)pyrrolidin-1-yl]-2-(4-methylphenyl)ethanone
CID 55187813
2-(4-bromophenyl)-1-[2-(chloromethyl)pyrrolidin-1-yl]ethanone
CID 55186103
3-amino-N-[[1-[2-(4-chlorophenyl)acetyl]piperidin-2-yl]methyl]propanamide
CID 120578635
2-(4-chlorophenyl)-1-(2-cyclopropylpyrrolidin-1-yl)ethanone
CID 110871785
2-(3,4-dichlorophenyl)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone
CID 116636502
1-[2-(chloromethyl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone
CID 63394541
1-[2-(bromomethyl)piperidin-1-yl]-2-(4-bromophenyl)ethanone
CID 80659749
1-[2-(chloromethyl)pyrrolidin-1-yl]-2-(2-fluorophenyl)ethanone
CID 55187621
(5-chlorofuran-2-yl)-[2-(chloromethyl)piperidin-1-yl]methanone
CID 106689862
2-(4-hydroxyphenyl)-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone
CID 14810985

Frequently Asked Questions

What is the IUPAC name of 1-[2-(chloromethyl)azepan-1-yl]-2-(4-chlorophenyl)ethanone?
The IUPAC name of 1-[2-(chloromethyl)azepan-1-yl]-2-(4-chlorophenyl)ethanone (CID 116639127) is 1-[2-(chloromethyl)azepan-1-yl]-2-(4-chlorophenyl)ethanone.
What is the SMILES notation for 1-[2-(chloromethyl)azepan-1-yl]-2-(4-chlorophenyl)ethanone?
The canonical SMILES for 1-[2-(chloromethyl)azepan-1-yl]-2-(4-chlorophenyl)ethanone is O=C(Cc1ccc(Cl)cc1)N1CCCCCC1CCl.
What is the InChIKey of 1-[2-(chloromethyl)azepan-1-yl]-2-(4-chlorophenyl)ethanone?
The InChIKey is OKDJOGIKBRBYAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19Cl2NO/c16-11-14-4-2-1-3-9-18(14)15(19)10-12-5-7-13(17)8-6-12/h5-8,14H,1-4,9-11H2.
What are the key properties of 1-[2-(chloromethyl)azepan-1-yl]-2-(4-chlorophenyl)ethanone?
1-[2-(chloromethyl)azepan-1-yl]-2-(4-chlorophenyl)ethanone has a molecular weight of 300.23 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(chloromethyl)azepan-1-yl]-2-(4-chlorophenyl)ethanone is sourced from PubChem (CID 116639127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).