1-(4-amino-3,5-dichlorophenyl)-2-(oxan-4-yl)ethanone

C13H15Cl2NO2 — CID 116609881

IUPAC1-(4-amino-3,5-dichlorophenyl)-2-(oxan-4-yl)ethanone
SMILESNc1c(Cl)cc(C(=O)CC2CCOCC2)cc1Cl
InChIInChI=1S/C13H15Cl2NO2/c14-10-6-9(7-11(15)13(10)16)12(17)5-8-1-3-18-4-2-8/h6-8H,1-5,16H2
InChIKeyKCDZEDUDBBHPIP-UHFFFAOYSA-N
MW288.17 g/mol
LogP3.58
Rot. Bonds3

About 1-(4-amino-3,5-dichlorophenyl)-2-(oxan-4-yl)ethanone

1-(4-amino-3,5-dichlorophenyl)-2-(oxan-4-yl)ethanone (PubChem CID 116609881) has the molecular formula C13H15Cl2NO2 and a molecular weight of 288.17 g/mol. Its IUPAC name is 1-(4-amino-3,5-dichlorophenyl)-2-(oxan-4-yl)ethanone.

Molecular Properties

Compound Name1-(4-amino-3,5-dichlorophenyl)-2-(oxan-4-yl)ethanone
PubChem CID116609881
Molecular FormulaC13H15Cl2NO2
Molecular Weight288.17 g/mol
Exact Mass287.05
IUPAC Name1-(4-amino-3,5-dichlorophenyl)-2-(oxan-4-yl)ethanone
SMILESNc1c(Cl)cc(C(=O)CC2CCOCC2)cc1Cl
InChIInChI=1S/C13H15Cl2NO2/c14-10-6-9(7-11(15)13(10)16)12(17)5-8-1-3-18-4-2-8/h6-8H,1-5,16H2
InChIKeyKCDZEDUDBBHPIP-UHFFFAOYSA-N
XLogP3.58
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.17
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloro-4-fluorophenyl)-2-(oxan-4-yl)ethanone
CID 55181010
1-(3-chloro-5-methylphenyl)-2-(oxan-4-yl)ethanone
CID 114969186
1-(2-amino-4-chlorophenyl)-2-(oxan-4-yl)ethanone
CID 64915585
1-(5-methylfuran-3-yl)-2-(oxan-4-yl)ethanone
CID 114969173
1-(3,5-dichloro-2-pyridinyl)-2-(oxan-4-yl)ethanone
CID 79785846
1-(5-bromothiophen-3-yl)-2-(oxan-4-yl)ethanone
CID 105091941
1-(4-amino-3,5-dichlorophenyl)-4-(oxolan-2-yl)butan-1-one
CID 116609950
1-(3-amino-5-chlorophenyl)-2-cyclobutylethanone
CID 116597330
1-(3-bromo-4-fluorophenyl)-2-(oxan-4-yl)ethanone
CID 82809279
1-(3,4-dichlorophenyl)-3-(oxan-4-yl)propan-2-one
CID 62622306
1-[3,5-bis(2-cyclohexylacetyl)phenyl]-2-cyclohexylethanone
CID 160549823
N-(3,5-dichloro-4-hydroxyphenyl)-2-(oxan-4-yl)acetamide
CID 75437896

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3,5-dichlorophenyl)-2-(oxan-4-yl)ethanone?
The IUPAC name of 1-(4-amino-3,5-dichlorophenyl)-2-(oxan-4-yl)ethanone (CID 116609881) is 1-(4-amino-3,5-dichlorophenyl)-2-(oxan-4-yl)ethanone.
What is the SMILES notation for 1-(4-amino-3,5-dichlorophenyl)-2-(oxan-4-yl)ethanone?
The canonical SMILES for 1-(4-amino-3,5-dichlorophenyl)-2-(oxan-4-yl)ethanone is Nc1c(Cl)cc(C(=O)CC2CCOCC2)cc1Cl.
What is the InChIKey of 1-(4-amino-3,5-dichlorophenyl)-2-(oxan-4-yl)ethanone?
The InChIKey is KCDZEDUDBBHPIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2NO2/c14-10-6-9(7-11(15)13(10)16)12(17)5-8-1-3-18-4-2-8/h6-8H,1-5,16H2.
What are the key properties of 1-(4-amino-3,5-dichlorophenyl)-2-(oxan-4-yl)ethanone?
1-(4-amino-3,5-dichlorophenyl)-2-(oxan-4-yl)ethanone has a molecular weight of 288.17 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-3,5-dichlorophenyl)-2-(oxan-4-yl)ethanone is sourced from PubChem (CID 116609881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).