1-[(3-amino-2-methylphenyl)methyl]-4-hexylpyridin-2-one

C19H26N2O — CID 54765334

IUPAC1-[(3-amino-2-methylphenyl)methyl]-4-hexylpyridin-2-one
SMILESCCCCCCc1ccn(Cc2cccc(N)c2C)c(=O)c1
InChIInChI=1S/C19H26N2O/c1-3-4-5-6-8-16-11-12-21(19(22)13-16)14-17-9-7-10-18(20)15(17)2/h7,9-13H,3-6,8,14,20H2,1-2H3
InChIKeyPJADLCYVDLAZCT-UHFFFAOYSA-N
MW298.43 g/mol
LogP3.91
Rot. Bonds7

About 1-[(3-amino-2-methylphenyl)methyl]-4-hexylpyridin-2-one

1-[(3-amino-2-methylphenyl)methyl]-4-hexylpyridin-2-one (PubChem CID 54765334) has the molecular formula C19H26N2O and a molecular weight of 298.43 g/mol. Its IUPAC name is 1-[(3-amino-2-methylphenyl)methyl]-4-hexylpyridin-2-one.

Molecular Properties

Compound Name1-[(3-amino-2-methylphenyl)methyl]-4-hexylpyridin-2-one
PubChem CID54765334
Molecular FormulaC19H26N2O
Molecular Weight298.43 g/mol
Exact Mass298.20
IUPAC Name1-[(3-amino-2-methylphenyl)methyl]-4-hexylpyridin-2-one
SMILESCCCCCCc1ccn(Cc2cccc(N)c2C)c(=O)c1
InChIInChI=1S/C19H26N2O/c1-3-4-5-6-8-16-11-12-21(19(22)13-16)14-17-9-7-10-18(20)15(17)2/h7,9-13H,3-6,8,14,20H2,1-2H3
InChIKeyPJADLCYVDLAZCT-UHFFFAOYSA-N
XLogP3.91
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-[(3-amino-2-methylphenyl)methyl]-4-hexylpyridin-2-one?
The IUPAC name of 1-[(3-amino-2-methylphenyl)methyl]-4-hexylpyridin-2-one (CID 54765334) is 1-[(3-amino-2-methylphenyl)methyl]-4-hexylpyridin-2-one.
What is the SMILES notation for 1-[(3-amino-2-methylphenyl)methyl]-4-hexylpyridin-2-one?
The canonical SMILES for 1-[(3-amino-2-methylphenyl)methyl]-4-hexylpyridin-2-one is CCCCCCc1ccn(Cc2cccc(N)c2C)c(=O)c1.
What is the InChIKey of 1-[(3-amino-2-methylphenyl)methyl]-4-hexylpyridin-2-one?
The InChIKey is PJADLCYVDLAZCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O/c1-3-4-5-6-8-16-11-12-21(19(22)13-16)14-17-9-7-10-18(20)15(17)2/h7,9-13H,3-6,8,14,20H2,1-2H3.
What are the key properties of 1-[(3-amino-2-methylphenyl)methyl]-4-hexylpyridin-2-one?
1-[(3-amino-2-methylphenyl)methyl]-4-hexylpyridin-2-one has a molecular weight of 298.43 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-amino-2-methylphenyl)methyl]-4-hexylpyridin-2-one is sourced from PubChem (CID 54765334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).