1-(azepan-1-yl)-2-chloro-2-(2,5-dimethylphenyl)ethanone

C16H22ClNO — CID 62224830

IUPAC1-(azepan-1-yl)-2-chloro-2-(2,5-dimethylphenyl)ethanone
SMILESCc1ccc(C)c(C(Cl)C(=O)N2CCCCCC2)c1
InChIInChI=1S/C16H22ClNO/c1-12-7-8-13(2)14(11-12)15(17)16(19)18-9-5-3-4-6-10-18/h7-8,11,15H,3-6,9-10H2,1-2H3
InChIKeyFXYBXOYUISPIAD-UHFFFAOYSA-N
MW279.81 g/mol
LogP3.99
Rot. Bonds2

About 1-(azepan-1-yl)-2-chloro-2-(2,5-dimethylphenyl)ethanone

1-(azepan-1-yl)-2-chloro-2-(2,5-dimethylphenyl)ethanone (PubChem CID 62224830) has the molecular formula C16H22ClNO and a molecular weight of 279.81 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-chloro-2-(2,5-dimethylphenyl)ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-chloro-2-(2,5-dimethylphenyl)ethanone
PubChem CID62224830
Molecular FormulaC16H22ClNO
Molecular Weight279.81 g/mol
Exact Mass279.14
IUPAC Name1-(azepan-1-yl)-2-chloro-2-(2,5-dimethylphenyl)ethanone
SMILESCc1ccc(C)c(C(Cl)C(=O)N2CCCCCC2)c1
InChIInChI=1S/C16H22ClNO/c1-12-7-8-13(2)14(11-12)15(17)16(19)18-9-5-3-4-6-10-18/h7-8,11,15H,3-6,9-10H2,1-2H3
InChIKeyFXYBXOYUISPIAD-UHFFFAOYSA-N
XLogP3.99
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.81
LogP ≤ 53.99
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

2-chloro-2-(3,4-dimethylphenyl)-1-pyrrolidin-1-ylethanone
CID 55047866
2-(2,4-dimethylphenyl)-2-hydroxy-1-piperidin-1-ylethanone
CID 82130939
2-chloro-2-(2,5-dimethylphenyl)acetyl chloride
CID 150440716
2-chloro-2-(3,5-dimethylphenyl)-1-pyrrolidin-1-ylethanone
CID 62225924
1-(2,5-dimethylphenyl)-1-piperidin-1-ylpropan-2-one
CID 116860030
1-(azepan-1-yl)-2-chloro-2-(3-methylthiophen-2-yl)ethanone
CID 55047727
2-chloro-2-(4-fluoro-3-methylphenyl)-1-pyrrolidin-1-ylethanone
CID 62226493
2-(2,4-dimethylanilino)-1-piperidin-1-ylpropan-1-one
CID 43083827
2-chloro-N-cyclopropyl-2-(2,5-dimethylphenyl)acetamide
CID 62224597
2-(4-bromo-2-fluorophenyl)-2-chloro-1-piperidin-1-ylethanone
CID 62224634
2-chloro-2-(4-chlorophenyl)-1-piperidin-1-ylethanone
CID 55047963
1-(azepan-1-yl)-2-chloro-2-(2,3-dimethoxyphenyl)ethanone
CID 62225750

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-chloro-2-(2,5-dimethylphenyl)ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-chloro-2-(2,5-dimethylphenyl)ethanone (CID 62224830) is 1-(azepan-1-yl)-2-chloro-2-(2,5-dimethylphenyl)ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-chloro-2-(2,5-dimethylphenyl)ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-chloro-2-(2,5-dimethylphenyl)ethanone is Cc1ccc(C)c(C(Cl)C(=O)N2CCCCCC2)c1.
What is the InChIKey of 1-(azepan-1-yl)-2-chloro-2-(2,5-dimethylphenyl)ethanone?
The InChIKey is FXYBXOYUISPIAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO/c1-12-7-8-13(2)14(11-12)15(17)16(19)18-9-5-3-4-6-10-18/h7-8,11,15H,3-6,9-10H2,1-2H3.
What are the key properties of 1-(azepan-1-yl)-2-chloro-2-(2,5-dimethylphenyl)ethanone?
1-(azepan-1-yl)-2-chloro-2-(2,5-dimethylphenyl)ethanone has a molecular weight of 279.81 g/mol, XLogP of 3.99, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-chloro-2-(2,5-dimethylphenyl)ethanone is sourced from PubChem (CID 62224830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).