3-[(2-butylphenyl)methylamino]-1-pyridin-4-ylpropan-1-one

C19H24N2O — CID 70926509

IUPAC3-[(2-butylphenyl)methylamino]-1-pyridin-4-ylpropan-1-one
SMILESCCCCc1ccccc1CNCCC(=O)c1ccncc1
InChIInChI=1S/C19H24N2O/c1-2-3-6-16-7-4-5-8-18(16)15-21-14-11-19(22)17-9-12-20-13-10-17/h4-5,7-10,12-13,21H,2-3,6,11,14-15H2,1H3
InChIKeyDMRVUBPXAZVSDF-UHFFFAOYSA-N
MW296.41 g/mol
LogP3.79
Rot. Bonds9

About 3-[(2-butylphenyl)methylamino]-1-pyridin-4-ylpropan-1-one

3-[(2-butylphenyl)methylamino]-1-pyridin-4-ylpropan-1-one (PubChem CID 70926509) has the molecular formula C19H24N2O and a molecular weight of 296.41 g/mol. Its IUPAC name is 3-[(2-butylphenyl)methylamino]-1-pyridin-4-ylpropan-1-one.

Molecular Properties

Compound Name3-[(2-butylphenyl)methylamino]-1-pyridin-4-ylpropan-1-one
PubChem CID70926509
Molecular FormulaC19H24N2O
Molecular Weight296.41 g/mol
Exact Mass296.19
IUPAC Name3-[(2-butylphenyl)methylamino]-1-pyridin-4-ylpropan-1-one
SMILESCCCCc1ccccc1CNCCC(=O)c1ccncc1
InChIInChI=1S/C19H24N2O/c1-2-3-6-16-7-4-5-8-18(16)15-21-14-11-19(22)17-9-12-20-13-10-17/h4-5,7-10,12-13,21H,2-3,6,11,14-15H2,1H3
InChIKeyDMRVUBPXAZVSDF-UHFFFAOYSA-N
XLogP3.79
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-butylphenyl)methylamino]-1-pyridin-4-ylpropan-1-one?
The IUPAC name of 3-[(2-butylphenyl)methylamino]-1-pyridin-4-ylpropan-1-one (CID 70926509) is 3-[(2-butylphenyl)methylamino]-1-pyridin-4-ylpropan-1-one.
What is the SMILES notation for 3-[(2-butylphenyl)methylamino]-1-pyridin-4-ylpropan-1-one?
The canonical SMILES for 3-[(2-butylphenyl)methylamino]-1-pyridin-4-ylpropan-1-one is CCCCc1ccccc1CNCCC(=O)c1ccncc1.
What is the InChIKey of 3-[(2-butylphenyl)methylamino]-1-pyridin-4-ylpropan-1-one?
The InChIKey is DMRVUBPXAZVSDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O/c1-2-3-6-16-7-4-5-8-18(16)15-21-14-11-19(22)17-9-12-20-13-10-17/h4-5,7-10,12-13,21H,2-3,6,11,14-15H2,1H3.
What are the key properties of 3-[(2-butylphenyl)methylamino]-1-pyridin-4-ylpropan-1-one?
3-[(2-butylphenyl)methylamino]-1-pyridin-4-ylpropan-1-one has a molecular weight of 296.41 g/mol, XLogP of 3.79, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-butylphenyl)methylamino]-1-pyridin-4-ylpropan-1-one is sourced from PubChem (CID 70926509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).