2-methyl-1-[4-(pyridin-3-ylmethylamino)phenyl]propan-1-one

C16H18N2O — CID 95463721

IUPAC2-methyl-1-[4-(pyridin-3-ylmethylamino)phenyl]propan-1-one
SMILESCC(C)C(=O)c1ccc(NCc2cccnc2)cc1
InChIInChI=1S/C16H18N2O/c1-12(2)16(19)14-5-7-15(8-6-14)18-11-13-4-3-9-17-10-13/h3-10,12,18H,11H2,1-2H3
InChIKeyRSCZVUVKNWZTKE-UHFFFAOYSA-N
MW254.33 g/mol
LogP3.53
Rot. Bonds5

About 2-methyl-1-[4-(pyridin-3-ylmethylamino)phenyl]propan-1-one

2-methyl-1-[4-(pyridin-3-ylmethylamino)phenyl]propan-1-one (PubChem CID 95463721) has the molecular formula C16H18N2O and a molecular weight of 254.33 g/mol. Its IUPAC name is 2-methyl-1-[4-(pyridin-3-ylmethylamino)phenyl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[4-(pyridin-3-ylmethylamino)phenyl]propan-1-one
PubChem CID95463721
Molecular FormulaC16H18N2O
Molecular Weight254.33 g/mol
Exact Mass254.14
IUPAC Name2-methyl-1-[4-(pyridin-3-ylmethylamino)phenyl]propan-1-one
SMILESCC(C)C(=O)c1ccc(NCc2cccnc2)cc1
InChIInChI=1S/C16H18N2O/c1-12(2)16(19)14-5-7-15(8-6-14)18-11-13-4-3-9-17-10-13/h3-10,12,18H,11H2,1-2H3
InChIKeyRSCZVUVKNWZTKE-UHFFFAOYSA-N
XLogP3.53
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-1-[4-(pyridin-4-ylmethylamino)phenyl]propan-1-one
CID 95463722
N-[(4-fluorophenyl)methyl]-4-(pyridin-3-ylmethylamino)benzamide
CID 51086157
4-methoxy-N-[4-(pyridin-3-ylmethylamino)phenyl]benzamide
CID 112983018
4-(ethylamino)-N-(pyridin-3-ylmethyl)benzamide
CID 62184718
N-(pyridin-3-ylmethyl)pyridin-3-amine
CID 13304847
methyl 2-methyl-2-[4-(pyridin-3-ylmethylamino)phenyl]propanoate
CID 75500018
N-propan-2-yl-4-(pyridin-3-ylmethylamino)benzenesulfonamide
CID 43454156
4-(methoxymethyl)-N-(pyridin-3-ylmethyl)aniline
CID 83961082
1-[4-(2-pyridin-3-ylethylamino)phenyl]ethanone
CID 113222580
2-methyl-N-[6-(pyridin-3-ylmethylamino)pyridazin-3-yl]propanamide
CID 113042074
4-butyl-N-(pyridin-3-ylmethyl)aniline
CID 28675603
3-[[4-(dimethylsulfamoylamino)anilino]methyl]pyridine
CID 112983066

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-(pyridin-3-ylmethylamino)phenyl]propan-1-one?
The IUPAC name of 2-methyl-1-[4-(pyridin-3-ylmethylamino)phenyl]propan-1-one (CID 95463721) is 2-methyl-1-[4-(pyridin-3-ylmethylamino)phenyl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[4-(pyridin-3-ylmethylamino)phenyl]propan-1-one?
The canonical SMILES for 2-methyl-1-[4-(pyridin-3-ylmethylamino)phenyl]propan-1-one is CC(C)C(=O)c1ccc(NCc2cccnc2)cc1.
What is the InChIKey of 2-methyl-1-[4-(pyridin-3-ylmethylamino)phenyl]propan-1-one?
The InChIKey is RSCZVUVKNWZTKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O/c1-12(2)16(19)14-5-7-15(8-6-14)18-11-13-4-3-9-17-10-13/h3-10,12,18H,11H2,1-2H3.
What are the key properties of 2-methyl-1-[4-(pyridin-3-ylmethylamino)phenyl]propan-1-one?
2-methyl-1-[4-(pyridin-3-ylmethylamino)phenyl]propan-1-one has a molecular weight of 254.33 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-(pyridin-3-ylmethylamino)phenyl]propan-1-one is sourced from PubChem (CID 95463721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).