1-(4-amino-3,5-dimethylphenyl)octan-1-one

C16H25NO — CID 59815155

IUPAC1-(4-amino-3,5-dimethylphenyl)octan-1-one
SMILESCCCCCCCC(=O)c1cc(C)c(N)c(C)c1
InChIInChI=1S/C16H25NO/c1-4-5-6-7-8-9-15(18)14-10-12(2)16(17)13(3)11-14/h10-11H,4-9,17H2,1-3H3
InChIKeyRXPZGWDCJBLPFG-UHFFFAOYSA-N
MW247.38 g/mol
LogP4.43
Rot. Bonds7

About 1-(4-amino-3,5-dimethylphenyl)octan-1-one

1-(4-amino-3,5-dimethylphenyl)octan-1-one (PubChem CID 59815155) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is 1-(4-amino-3,5-dimethylphenyl)octan-1-one.

Molecular Properties

Compound Name1-(4-amino-3,5-dimethylphenyl)octan-1-one
PubChem CID59815155
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC Name1-(4-amino-3,5-dimethylphenyl)octan-1-one
SMILESCCCCCCCC(=O)c1cc(C)c(N)c(C)c1
InChIInChI=1S/C16H25NO/c1-4-5-6-7-8-9-15(18)14-10-12(2)16(17)13(3)11-14/h10-11H,4-9,17H2,1-3H3
InChIKeyRXPZGWDCJBLPFG-UHFFFAOYSA-N
XLogP4.43
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[3,5-di(tetradecanoyl)phenyl]hexadecan-1-one
CID 15726207
1-[3,5-di(dodecanoyl)phenyl]tetradecan-1-one
CID 14160625
1-(4-bromo-3,5-dimethylphenyl)decan-1-one
CID 114329661
1-(3,4-dimethylphenyl)tetradecan-1-one
CID 146006499
1-(3,4-dimethylphenyl)undecan-1-one
CID 114968936
1-(3-amino-5-bromophenyl)decan-1-one
CID 116597038
1-(4-fluoro-3-methylphenyl)octan-1-one
CID 55186778
1-(4-tetradecanoylphenyl)tetradecan-1-one
CID 59518381
1-(3,4,5-trihydroxyphenyl)nonan-1-one
CID 3063200
1-(3-aminophenyl)decan-1-one
CID 116548502
1-(3-aminophenyl)undecan-1-one
CID 116548557
1-(3,5-dimethoxyphenyl)tridecan-1-one
CID 154094399

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3,5-dimethylphenyl)octan-1-one?
The IUPAC name of 1-(4-amino-3,5-dimethylphenyl)octan-1-one (CID 59815155) is 1-(4-amino-3,5-dimethylphenyl)octan-1-one.
What is the SMILES notation for 1-(4-amino-3,5-dimethylphenyl)octan-1-one?
The canonical SMILES for 1-(4-amino-3,5-dimethylphenyl)octan-1-one is CCCCCCCC(=O)c1cc(C)c(N)c(C)c1.
What is the InChIKey of 1-(4-amino-3,5-dimethylphenyl)octan-1-one?
The InChIKey is RXPZGWDCJBLPFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO/c1-4-5-6-7-8-9-15(18)14-10-12(2)16(17)13(3)11-14/h10-11H,4-9,17H2,1-3H3.
What are the key properties of 1-(4-amino-3,5-dimethylphenyl)octan-1-one?
1-(4-amino-3,5-dimethylphenyl)octan-1-one has a molecular weight of 247.38 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-3,5-dimethylphenyl)octan-1-one is sourced from PubChem (CID 59815155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).