1-anilinooctan-4-one

C14H21NO — CID 10680405

IUPAC1-anilinooctan-4-one
SMILESCCCCC(=O)CCCNc1ccccc1
InChIInChI=1S/C14H21NO/c1-2-3-10-14(16)11-7-12-15-13-8-5-4-6-9-13/h4-6,8-9,15H,2-3,7,10-12H2,1H3
InChIKeyUXZIKTDRAAQVJS-UHFFFAOYSA-N
MW219.33 g/mol
LogP3.64
Rot. Bonds8

About 1-anilinooctan-4-one

1-anilinooctan-4-one (PubChem CID 10680405) has the molecular formula C14H21NO and a molecular weight of 219.33 g/mol. Its IUPAC name is 1-anilinooctan-4-one.

Molecular Properties

Compound Name1-anilinooctan-4-one
PubChem CID10680405
Molecular FormulaC14H21NO
Molecular Weight219.33 g/mol
Exact Mass219.16
IUPAC Name1-anilinooctan-4-one
SMILESCCCCC(=O)CCCNc1ccccc1
InChIInChI=1S/C14H21NO/c1-2-3-10-14(16)11-7-12-15-13-8-5-4-6-9-13/h4-6,8-9,15H,2-3,7,10-12H2,1H3
InChIKeyUXZIKTDRAAQVJS-UHFFFAOYSA-N
XLogP3.64
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 53.64
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

4-anilinobutanamide
CID 67066705
N-nonadecylaniline
CID 54509054
N-(3-anilinopropyl)nonanamide
CID 56586452
N-heptylaniline;hydrate
CID 174886464
6-(3-methylanilino)hexan-3-one
CID 10798292
5-anilinopentanoic acid
CID 28972030
N-propylaniline
CID 12153
5-oxo-N-phenylheptadecanamide
CID 3308902
octyl 3-anilinopropanoate
CID 63541566
N-(4-butyloctyl)aniline
CID 175196464
N-(3-pentylsulfonylpropyl)aniline
CID 107757198
1,1'-biphenyl;heptadecan-9-one
CID 19613965

Frequently Asked Questions

What is the IUPAC name of 1-anilinooctan-4-one?
The IUPAC name of 1-anilinooctan-4-one (CID 10680405) is 1-anilinooctan-4-one.
What is the SMILES notation for 1-anilinooctan-4-one?
The canonical SMILES for 1-anilinooctan-4-one is CCCCC(=O)CCCNc1ccccc1.
What is the InChIKey of 1-anilinooctan-4-one?
The InChIKey is UXZIKTDRAAQVJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO/c1-2-3-10-14(16)11-7-12-15-13-8-5-4-6-9-13/h4-6,8-9,15H,2-3,7,10-12H2,1H3.
What are the key properties of 1-anilinooctan-4-one?
1-anilinooctan-4-one has a molecular weight of 219.33 g/mol, XLogP of 3.64, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-anilinooctan-4-one is sourced from PubChem (CID 10680405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).