1-(3-amino-5-chlorophenyl)-4,4-dimethylpentan-1-one

C13H18ClNO — CID 116597298

IUPAC1-(3-amino-5-chlorophenyl)-4,4-dimethylpentan-1-one
SMILESCC(C)(C)CCC(=O)c1cc(N)cc(Cl)c1
InChIInChI=1S/C13H18ClNO/c1-13(2,3)5-4-12(16)9-6-10(14)8-11(15)7-9/h6-8H,4-5,15H2,1-3H3
InChIKeyWPFFSMZBNDJDRN-UHFFFAOYSA-N
MW239.75 g/mol
LogP3.93
Rot. Bonds3

About 1-(3-amino-5-chlorophenyl)-4,4-dimethylpentan-1-one

1-(3-amino-5-chlorophenyl)-4,4-dimethylpentan-1-one (PubChem CID 116597298) has the molecular formula C13H18ClNO and a molecular weight of 239.75 g/mol. Its IUPAC name is 1-(3-amino-5-chlorophenyl)-4,4-dimethylpentan-1-one.

Molecular Properties

Compound Name1-(3-amino-5-chlorophenyl)-4,4-dimethylpentan-1-one
PubChem CID116597298
Molecular FormulaC13H18ClNO
Molecular Weight239.75 g/mol
Exact Mass239.11
IUPAC Name1-(3-amino-5-chlorophenyl)-4,4-dimethylpentan-1-one
SMILESCC(C)(C)CCC(=O)c1cc(N)cc(Cl)c1
InChIInChI=1S/C13H18ClNO/c1-13(2,3)5-4-12(16)9-6-10(14)8-11(15)7-9/h6-8H,4-5,15H2,1-3H3
InChIKeyWPFFSMZBNDJDRN-UHFFFAOYSA-N
XLogP3.93
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.75
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-amino-5-chlorophenyl)pent-3-yn-1-one
CID 116597316
1-(3-amino-5-chlorophenyl)-2-(4-chlorophenyl)ethanone
CID 116597278
1-(3-amino-5-chlorophenyl)-2-propoxyethanone
CID 116597435
1-(2-amino-4-chlorophenyl)-4,4-dimethylpentan-1-one
CID 64915000
1-(3-amino-5-chlorophenyl)-2-(furan-3-yl)ethanone
CID 116597474
1-(3-amino-5-chlorophenyl)-2-(2-chloro-4-methylphenyl)ethanone
CID 106871319
1-(3-amino-5-chlorophenyl)-2-cyclobutylethanone
CID 116597330
3-amino-5-chloro-N-(2-methoxy-2-methylpropyl)benzamide
CID 113449800
3-amino-1-(3,5-diaminophenyl)propan-1-one
CID 138650359
1-(3-amino-5-chlorophenyl)-3-methylbut-2-en-1-one
CID 116597517
1-(3-amino-5-chlorophenyl)-2-(1-methyltriazol-4-yl)ethanone
CID 107062342
3-amino-5-chloro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzamide
CID 106347896

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-5-chlorophenyl)-4,4-dimethylpentan-1-one?
The IUPAC name of 1-(3-amino-5-chlorophenyl)-4,4-dimethylpentan-1-one (CID 116597298) is 1-(3-amino-5-chlorophenyl)-4,4-dimethylpentan-1-one.
What is the SMILES notation for 1-(3-amino-5-chlorophenyl)-4,4-dimethylpentan-1-one?
The canonical SMILES for 1-(3-amino-5-chlorophenyl)-4,4-dimethylpentan-1-one is CC(C)(C)CCC(=O)c1cc(N)cc(Cl)c1.
What is the InChIKey of 1-(3-amino-5-chlorophenyl)-4,4-dimethylpentan-1-one?
The InChIKey is WPFFSMZBNDJDRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO/c1-13(2,3)5-4-12(16)9-6-10(14)8-11(15)7-9/h6-8H,4-5,15H2,1-3H3.
What are the key properties of 1-(3-amino-5-chlorophenyl)-4,4-dimethylpentan-1-one?
1-(3-amino-5-chlorophenyl)-4,4-dimethylpentan-1-one has a molecular weight of 239.75 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-5-chlorophenyl)-4,4-dimethylpentan-1-one is sourced from PubChem (CID 116597298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).