1-(4-aminophenyl)hexan-3-one

C12H17NO — CID 116605405

IUPAC1-(4-aminophenyl)hexan-3-one
SMILESCCCC(=O)CCc1ccc(N)cc1
InChIInChI=1S/C12H17NO/c1-2-3-12(14)9-6-10-4-7-11(13)8-5-10/h4-5,7-8H,2-3,6,9,13H2,1H3
InChIKeyHTJHZYSOMYLOQF-UHFFFAOYSA-N
MW191.27 g/mol
LogP2.57
Rot. Bonds5

About 1-(4-aminophenyl)hexan-3-one

1-(4-aminophenyl)hexan-3-one (PubChem CID 116605405) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is 1-(4-aminophenyl)hexan-3-one.

Molecular Properties

Compound Name1-(4-aminophenyl)hexan-3-one
PubChem CID116605405
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name1-(4-aminophenyl)hexan-3-one
SMILESCCCC(=O)CCc1ccc(N)cc1
InChIInChI=1S/C12H17NO/c1-2-3-12(14)9-6-10-4-7-11(13)8-5-10/h4-5,7-8H,2-3,6,9,13H2,1H3
InChIKeyHTJHZYSOMYLOQF-UHFFFAOYSA-N
XLogP2.57
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-(4-aminophenyl)nonan-3-one
CID 116605500
4-(4-aminophenyl)-1-bromobutan-2-one
CID 89231280
ethane;1-(4-methylphenyl)hexan-3-one
CID 143103433
1-(4-aminophenyl)-5-methylsulfonylpentan-3-one
CID 116605563
1-(4-ethoxyphenyl)hexan-3-one
CID 64505470
N-[4-[3-(4-aminophenyl)propanoylamino]phenyl]butanamide
CID 54795313
1-(4-aminophenyl)hex-5-yn-3-one
CID 116605362
4-(4-aminophenyl)-1-(3,5-dimethylphenyl)butan-2-one
CID 116605365
1-(4-butylphenyl)heptan-4-one
CID 83921783
2-propoxyethyl 3-(4-aminophenyl)propanoate
CID 63687090
3-(4-aminophenyl)-N-pentan-2-ylpropanamide
CID 43309033
1-(4-hydroxyphenyl)heptan-3-one
CID 154262256

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminophenyl)hexan-3-one?
The IUPAC name of 1-(4-aminophenyl)hexan-3-one (CID 116605405) is 1-(4-aminophenyl)hexan-3-one.
What is the SMILES notation for 1-(4-aminophenyl)hexan-3-one?
The canonical SMILES for 1-(4-aminophenyl)hexan-3-one is CCCC(=O)CCc1ccc(N)cc1.
What is the InChIKey of 1-(4-aminophenyl)hexan-3-one?
The InChIKey is HTJHZYSOMYLOQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO/c1-2-3-12(14)9-6-10-4-7-11(13)8-5-10/h4-5,7-8H,2-3,6,9,13H2,1H3.
What are the key properties of 1-(4-aminophenyl)hexan-3-one?
1-(4-aminophenyl)hexan-3-one has a molecular weight of 191.27 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminophenyl)hexan-3-one is sourced from PubChem (CID 116605405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).