1-[(4-aminophenyl)methyl]-4-hexylpyridin-2-one

C18H24N2O — CID 121493779

IUPAC1-[(4-aminophenyl)methyl]-4-hexylpyridin-2-one
SMILESCCCCCCc1ccn(Cc2ccc(N)cc2)c(=O)c1
InChIInChI=1S/C18H24N2O/c1-2-3-4-5-6-15-11-12-20(18(21)13-15)14-16-7-9-17(19)10-8-16/h7-13H,2-6,14,19H2,1H3
InChIKeyIHLMYJLPKQBWLU-UHFFFAOYSA-N
MW284.40 g/mol
LogP3.60
Rot. Bonds7

About 1-[(4-aminophenyl)methyl]-4-hexylpyridin-2-one

1-[(4-aminophenyl)methyl]-4-hexylpyridin-2-one (PubChem CID 121493779) has the molecular formula C18H24N2O and a molecular weight of 284.40 g/mol. Its IUPAC name is 1-[(4-aminophenyl)methyl]-4-hexylpyridin-2-one.

Molecular Properties

Compound Name1-[(4-aminophenyl)methyl]-4-hexylpyridin-2-one
PubChem CID121493779
Molecular FormulaC18H24N2O
Molecular Weight284.40 g/mol
Exact Mass284.19
IUPAC Name1-[(4-aminophenyl)methyl]-4-hexylpyridin-2-one
SMILESCCCCCCc1ccn(Cc2ccc(N)cc2)c(=O)c1
InChIInChI=1S/C18H24N2O/c1-2-3-4-5-6-15-11-12-20(18(21)13-15)14-16-7-9-17(19)10-8-16/h7-13H,2-6,14,19H2,1H3
InChIKeyIHLMYJLPKQBWLU-UHFFFAOYSA-N
XLogP3.60
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-aminophenyl)methyl]-4-hexylpyridin-2-one?
The IUPAC name of 1-[(4-aminophenyl)methyl]-4-hexylpyridin-2-one (CID 121493779) is 1-[(4-aminophenyl)methyl]-4-hexylpyridin-2-one.
What is the SMILES notation for 1-[(4-aminophenyl)methyl]-4-hexylpyridin-2-one?
The canonical SMILES for 1-[(4-aminophenyl)methyl]-4-hexylpyridin-2-one is CCCCCCc1ccn(Cc2ccc(N)cc2)c(=O)c1.
What is the InChIKey of 1-[(4-aminophenyl)methyl]-4-hexylpyridin-2-one?
The InChIKey is IHLMYJLPKQBWLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O/c1-2-3-4-5-6-15-11-12-20(18(21)13-15)14-16-7-9-17(19)10-8-16/h7-13H,2-6,14,19H2,1H3.
What are the key properties of 1-[(4-aminophenyl)methyl]-4-hexylpyridin-2-one?
1-[(4-aminophenyl)methyl]-4-hexylpyridin-2-one has a molecular weight of 284.40 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-aminophenyl)methyl]-4-hexylpyridin-2-one is sourced from PubChem (CID 121493779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).