1-chloro-3-[(2,6-diethylanilino)methoxy]propan-2-one

C14H20ClNO2 — CID 88596050

IUPAC1-chloro-3-[(2,6-diethylanilino)methoxy]propan-2-one
SMILESCCc1cccc(CC)c1NCOCC(=O)CCl
InChIInChI=1S/C14H20ClNO2/c1-3-11-6-5-7-12(4-2)14(11)16-10-18-9-13(17)8-15/h5-7,16H,3-4,8-10H2,1-2H3
InChIKeyJTEXXGWUJLTLKG-UHFFFAOYSA-N
MW269.77 g/mol
LogP3.01
Rot. Bonds8

About 1-chloro-3-[(2,6-diethylanilino)methoxy]propan-2-one

1-chloro-3-[(2,6-diethylanilino)methoxy]propan-2-one (PubChem CID 88596050) has the molecular formula C14H20ClNO2 and a molecular weight of 269.77 g/mol. Its IUPAC name is 1-chloro-3-[(2,6-diethylanilino)methoxy]propan-2-one.

Molecular Properties

Compound Name1-chloro-3-[(2,6-diethylanilino)methoxy]propan-2-one
PubChem CID88596050
Molecular FormulaC14H20ClNO2
Molecular Weight269.77 g/mol
Exact Mass269.12
IUPAC Name1-chloro-3-[(2,6-diethylanilino)methoxy]propan-2-one
SMILESCCc1cccc(CC)c1NCOCC(=O)CCl
InChIInChI=1S/C14H20ClNO2/c1-3-11-6-5-7-12(4-2)14(11)16-10-18-9-13(17)8-15/h5-7,16H,3-4,8-10H2,1-2H3
InChIKeyJTEXXGWUJLTLKG-UHFFFAOYSA-N
XLogP3.01
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.77
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-chloro-3-[(2,6-diethylanilino)methoxy]propan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-tert-butyl-6-ethylphenyl)-2-chloroacetamide
CID 18630159
2,6-diethyl-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]aniline
CID 104562158
1-chloro-3-(2-ethyl-3-hydroxyphenyl)propan-2-one
CID 170836612
2,6-diethyl-N-[3-(2-methoxyethoxy)propyl]aniline
CID 103409479
N-(2-chloro-6-ethylphenyl)acetamide
CID 130011952
2,6-diethyl-N-[(4-methylphenyl)methyl]aniline
CID 63492108
1-chloro-3-[2-(chloromethyl)-6-methylphenyl]propan-2-one
CID 131294965
4-(2,6-diethylanilino)butan-1-ol
CID 62327687
N-[(3,4-dimethylphenyl)methyl]-2,6-diethylaniline
CID 63490881
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] acetate
CID 2109366
ethyl (E)-4-(2,6-diethylanilino)but-2-enoate
CID 80547769
[2-(chloromethyl)-6-ethylphenyl]hydrazine
CID 131028347

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[(2,6-diethylanilino)methoxy]propan-2-one?
The IUPAC name of 1-chloro-3-[(2,6-diethylanilino)methoxy]propan-2-one (CID 88596050) is 1-chloro-3-[(2,6-diethylanilino)methoxy]propan-2-one.
What is the SMILES notation for 1-chloro-3-[(2,6-diethylanilino)methoxy]propan-2-one?
The canonical SMILES for 1-chloro-3-[(2,6-diethylanilino)methoxy]propan-2-one is CCc1cccc(CC)c1NCOCC(=O)CCl.
What is the InChIKey of 1-chloro-3-[(2,6-diethylanilino)methoxy]propan-2-one?
The InChIKey is JTEXXGWUJLTLKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO2/c1-3-11-6-5-7-12(4-2)14(11)16-10-18-9-13(17)8-15/h5-7,16H,3-4,8-10H2,1-2H3.
What are the key properties of 1-chloro-3-[(2,6-diethylanilino)methoxy]propan-2-one?
1-chloro-3-[(2,6-diethylanilino)methoxy]propan-2-one has a molecular weight of 269.77 g/mol, XLogP of 3.01, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[(2,6-diethylanilino)methoxy]propan-2-one is sourced from PubChem (CID 88596050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).