1-(2,3-dichlorophenyl)-4-(methylamino)butan-1-one

C11H13Cl2NO — CID 116555585

IUPAC1-(2,3-dichlorophenyl)-4-(methylamino)butan-1-one
SMILESCNCCCC(=O)c1cccc(Cl)c1Cl
InChIInChI=1S/C11H13Cl2NO/c1-14-7-3-6-10(15)8-4-2-5-9(12)11(8)13/h2,4-5,14H,3,6-7H2,1H3
InChIKeyNWICRGAWIPHTSE-UHFFFAOYSA-N
MW246.14 g/mol
LogP3.18
Rot. Bonds5

About 1-(2,3-dichlorophenyl)-4-(methylamino)butan-1-one

1-(2,3-dichlorophenyl)-4-(methylamino)butan-1-one (PubChem CID 116555585) has the molecular formula C11H13Cl2NO and a molecular weight of 246.14 g/mol. Its IUPAC name is 1-(2,3-dichlorophenyl)-4-(methylamino)butan-1-one.

Molecular Properties

Compound Name1-(2,3-dichlorophenyl)-4-(methylamino)butan-1-one
PubChem CID116555585
Molecular FormulaC11H13Cl2NO
Molecular Weight246.14 g/mol
Exact Mass245.04
IUPAC Name1-(2,3-dichlorophenyl)-4-(methylamino)butan-1-one
SMILESCNCCCC(=O)c1cccc(Cl)c1Cl
InChIInChI=1S/C11H13Cl2NO/c1-14-7-3-6-10(15)8-4-2-5-9(12)11(8)13/h2,4-5,14H,3,6-7H2,1H3
InChIKeyNWICRGAWIPHTSE-UHFFFAOYSA-N
XLogP3.18
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.14
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3-dichlorophenyl)butan-1-one
CID 54508940
1-(2,3-dichlorophenyl)propan-1-one
CID 22173184
methyl 3-(2,3-dichlorophenyl)-3-oxopropanoate
CID 19088196
1-[2-(hydroxymethyl)phenyl]-5-(methylamino)pentan-1-one
CID 59150771
1-(2,3-dichlorophenyl)-5-(5,5-dimethyl-1,3-dioxan-2-yl)pentan-1-one
CID 24727954
1-(2,3-dichlorophenyl)-3-[2,2-difluoroethyl(methyl)amino]propan-1-one
CID 114079761
1-(2,3-dichlorophenyl)-3-[ethyl(2-hydroxyethyl)amino]propan-1-one
CID 114079722
3-[butan-2-yl(ethyl)amino]-1-(2,3-dichlorophenyl)propan-1-one
CID 114079709
1-(2-chlorophenyl)dodecan-1-one
CID 114963350
1-(2,3-dichlorophenyl)-2-(2,5-dimethylphenyl)ethanone
CID 63527350
4-bromo-1-(2-chlorophenyl)butan-1-one
CID 139813923
2,3-dichloro-N-ethylbenzamide;methane
CID 158305709

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dichlorophenyl)-4-(methylamino)butan-1-one?
The IUPAC name of 1-(2,3-dichlorophenyl)-4-(methylamino)butan-1-one (CID 116555585) is 1-(2,3-dichlorophenyl)-4-(methylamino)butan-1-one.
What is the SMILES notation for 1-(2,3-dichlorophenyl)-4-(methylamino)butan-1-one?
The canonical SMILES for 1-(2,3-dichlorophenyl)-4-(methylamino)butan-1-one is CNCCCC(=O)c1cccc(Cl)c1Cl.
What is the InChIKey of 1-(2,3-dichlorophenyl)-4-(methylamino)butan-1-one?
The InChIKey is NWICRGAWIPHTSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Cl2NO/c1-14-7-3-6-10(15)8-4-2-5-9(12)11(8)13/h2,4-5,14H,3,6-7H2,1H3.
What are the key properties of 1-(2,3-dichlorophenyl)-4-(methylamino)butan-1-one?
1-(2,3-dichlorophenyl)-4-(methylamino)butan-1-one has a molecular weight of 246.14 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dichlorophenyl)-4-(methylamino)butan-1-one is sourced from PubChem (CID 116555585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).